N-[4-[6-[4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylideneamino]pyridin-2-yl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline | 1085283-34-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-[4-[6-[4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylideneamino]pyridin-2-yl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline
• CAS: 1085283-34-6
• 化学式: C₃₉H₅₃N₅
• 分子量: 591.883
• InChiKey: IHGPRLFIOQOLCF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.1
• 重原子数：
  44
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  61.7
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-[4-[6-[4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylideneamino]pyridin-2-yl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline 在 双(三甲基硅烷基)氨基钾 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 16.08h， 生成
  参考文献：
  名称：

  具有两个相邻的β-二酮键结合位点的配体 的铁（ii）氢化物络合物及其反应性† ‡

  摘要：

  锂化后的PYR-H 2（PYR = [（NC（Me）C（H）C（Me）NC 6 H 3（iPr）2）2（C 5 H 3 N）] 2 -）–芳烃的前体膨胀β-二酮亚胺基配体系统有两个结合口袋-与KN（TMS）2所得的钾盐与FeBr的反应2导致了双核铁（II），溴化配合物[（PYR）的Fe（μ-溴）2的Fe] （1）。通过用KHBEt 3处理，可以将溴化物配体替换为氢化物，从而产生[PYR）Fe 2（μ-H）2 ]（2），是一种已知的β-二酮亚氨基氢化铁络合物的变形类似物，已通过NMR，Mößbauer和X射线吸收光谱及其反应性证明：例如，2通过氢化物的质子化与质子源三氟甲磺酸啶反应配体形成铁（II）产物[（PYR）Fe 2（OTf）2 ]（4），而CO 2插入Fe–H键中生成甲酸络合物[（PYR）Fe 2（μ-HCOO）2 ]（5）; 在存在痕量水的情况下会发生部分水解，因此[（PYR）Fe

  DOI：

  10.1039/c5dt04266f
• 作为产物：
  描述：

  2,6-二氨基吡啶 、 4-[(2,6-diisopropylphenyl)amino]pent-3-en-2-one 在 triethyloxonium fluoroborate 作用下， 生成 N-[4-[6-[4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylideneamino]pyridin-2-yl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline
  参考文献：
  名称：

  双（β-二酮）配体双核铝配合物的合成与结构

  摘要：

  从三甲基铝与相应的双（β-二酮亚胺）反应中获得了一系列十个基于刚性，半刚性和柔性双（β-二酮）配体（NacNac）的双核烷基铝配合物。使用NMR和IR光谱以及元素分析对所有化合物进行了全面表征。通过单晶X射线衍射分析研究了五种化合物的分子结构。

  DOI：

  10.1002/zaac.201900193

文献信息

• Thermal Decomposition of Mono- and Bimetallic Magnesium Amidoborane Complexes
  作者：Jan Spielmann、Dirk F.-J. Piesik、Sjoerd Harder

  DOI：10.1002/chem.201000028

  日期：——

  PYR). Crystal structures of [PYR‐Mg(nBu)}2], [PYR‐MgNH(iPr)BH3}2], [NN‐MgNH(iPr)BH3}2]⋅THF and the decomposition products [PYR‐Mg2(iPrN‐BH‐iPrN‐BH3)] and [NN‐Mg2(iPrN‐BH‐iPrN‐BH3)]⋅THF are presented. The following conclusions can be drawn from these studies: i) The first step in the decomposition of a metal amidoborane complex is β‐hydride elimination, which results in formation of a metal hydride

  制备了[（DIPPnacnac）MgNH（R）BH 3 ]型的配合物（DIPPnacnac = CH （CMe）（2,6 - i Pr 2 C 6 H 3 N）} 2）。已使用以下取代基R：H，Me，i Pr，DIPP（DIPP = 2,6-二异丙基苯基）。配合物[（DIPPnacnac）MgNH 2 BH 3 ]·THF，[（（DIPPnacnac）MgNH（i Pr）BH 3 } 2 ]和[（DIPPnacnac）MgNH（DIPP）BH 3]的结构特征。Mg氨基硼烷络合物的分解温度（90-110°C）比相应的Ca氨基硼烷络合物（20-110°C）高得多。具有较小R取代基（H，Me）的配合物提供了分解产物的混合物，其分解物在结构上可以表征为[（DIPPnacnac）Mg} 2（H 3 B‐NMe‐BH‐NMe）]·THF。[（DIPPnacnac）MgNH（i Pr）BH 3 }
• Dinuclear Aluminum Halide Complexes Based on Bis(β-diketiminate) Ligands: Synthesis, Structures, and Electrochemical Characterization
  作者：Marcella E. Desat、Robert Kretschmer

  DOI：10.1021/acs.inorgchem.9b02868

  日期：2019.12.2

  Twenty-three dinuclear aluminum halide complexes based on bis(β-diketiminate) ligands with various flexible and rigid bridging groups have been synthesized and fully characterized by NMR and IR spectroscopy, cyclic voltammetry, and elemental analysis. In addition, nine complexes were structurally characterized by means of single-crystal X-ray diffraction. Attempts to reduce the dinuclear species using

  合成了23种基于双（β-二酮）配体的双核卤化铝配合物，该配合物具有各种柔性和刚性桥联基团，并通过NMR和IR光谱，循环伏安法和元素分析对其进行了全面表征。另外，通过单晶X射线衍射在结构上表征了九种配合物。尝试使用C8K还原双核物种仍未成功，但循环伏安法研究的还原潜力表明了该原理的可行性。
• <b>Hydride Reactivity of Ni^IIXNi^IIEntities: Mixed-Valent Hydrido Complexes and Reversible Metal Reduction</b>
  作者：Henrike Gehring、Ramona Metzinger、Christian Herwig、Julia Intemann、Sjoerd Harder、Christian Limberg

  DOI：10.1002/chem.201203201

  日期：2013.1.28

  metathesis, followed by an intramolecular redox process that separates the original hydride ligand into two electrons, which reduce the metal centres, and a proton, which is trapped by one of the binding pockets, thereby converting it into an olefin ligand on one of the NiI centres. The addition of a mild acid to complex 4 leads to the elimination of H2 and the formation of a NiIINiII compound, [(PYR)Ni(μ‐SEt)NiOTf]

  在PYR‐H 2（PYR 2− = [NC（Me）C（H）C（Me）NC 6 H 3（i Pr）2 } 2（C 5 H 3 N）] 2-）锂化之后，它是具有两个结合袋的扩展β-二酮基氨基配体系统的前体，它与[NiBr 2（dme）]的反应生成了双核镍（II）-溴化物络合物[[PYR）Ni（μBr）NiBr ]（1）。桥接的溴化物配体可以选择性地交换为硫醇盐配体，从而产生[（PYR）Ni（μ-SEt）NiBr]（3）。为了引入氢化物配体，将两种化合物均用KHBEt 3处理。这种处理，得到[（PYR）的Ni（μ-H）的Ni]（2），这是一个混合价的Ni我 μ-H 镍II络合物，[（PYR-H）的Ni（μ-SET）的Ni] （4），其中两个三配位的Ni I部分被强反铁磁耦合。化合物4是最初的盐复分解反应的产物，然后是分子内的氧化还原过程，该过程将原始的氢化物配体分离为两个电子，从而还原金属
• En Route to Bis-Carbene Analogues of the Heavier Group 13 Elements: Consideration of Bridging Group and Metal(I) Source
  作者：Marcella E. Desat、Robert Kretschmer

  DOI：10.1002/chem.201800925

  日期：2018.8.22

  (additional ligands, solvent molecules). In addition, the effect of the metal(I) precursor, and more specifically the counterion, on the synthetic access to bis‐carbene analogues of indium and thallium was investigated. For indium, only InI yields the desired dinuclear indium diyl. With InBr no reaction was observed, and using InCl gave rise to a mononuclear indium(III) compound. For thallium, both TlI

  为了探索通过连接支架对th的双卡宾类似物的金属-金属相互作用施加空间限制的影响，合成了七个具有一系列刚性，半刚性和柔性桥连支架的双核al二基。通过单晶XRD确定了其中四种化合物的固态分子结构，并将其与对所有物质进行的DFT计算结果进行了比较。这些化合物用作研究在不存在配位分子（附加配体，溶剂分子）的情况下金属与金属之间距离的模型。此外，还研究了金属（I）前体（更具体而言是抗衡离子）对铟和carb的双卡宾类似物合成途径的影响。对于铟 仅InI产生所需的二核铟二基。使用InBr，未观察到反应，并且使用InCl，产生单核铟（III）化合物。对于th，TlI和TlBr都允许使用相关的双卡宾类似物，尽管后者的收率要低得多。相反，未观察到与TlCl和TlBF的反应4。
• Bimetallic Calcium and Zinc Complexes with Bridged β-Diketiminate Ligands: Investigations on Epoxide/CO₂ Copolymerization
  作者：Dirk F.-J. Piesik、Sven Range、Sjoerd Harder

  DOI：10.1021/om800597f

  日期：2008.12.8

  A series of dinucleating bis(beta-diketiminate) ligands with rigid bridges has been prepared. In all cases the beta-diketiminate unit is 2,6-iPr(2)C(6)H(3)NC(Me)C(H)C(Me)N-(bridge), and the bridges are either paraphenylene, meta-phenylene or 2, 6-pyridylene (the dinucleating ligands are abbreviated as PARA-H-2,H- META-H-2 and PYR-H-2, respectively). These ligands have been converted to heteroleptic bimetallic calcium and zinc complexes. For calcium, only the PARA-phenylene bridged ligand led to a heteroleptic bimetallic calcium amide complex PARA-[CaN(SiMe3)(2) center dot THF](2). For the other ligands, homoleptic complexes have been isolated: META-Ca and PYR-Ca. For zinc, the whole range of heteroleptic amides could be isolated: PARA-[ZnN(SiMe3)(2)](2), META-[ZnN(SiMe3)(2)](2), and PYR-[ZnN(SiMe3)(2)](2). Analogue ethylzinc complexes have been prepared in quantitative yields: PARA-(ZnEt)(2), META-(ZnEt)(2), and PYR-(ZnEt)(2). Reactions of the ethylzinc complexes with SO2 gave access to the ethylsulfinate complexes META-(ZnO2SEt)(2) and PYR-(ZnO2SEt)(2); for the parci-phenylene bridged ligand no products could be isolated. Crystal structures of the following complexes are presented: (META-Ca)(2), PARA-[CaN(SiMe3)(2) center dot THF](2), PARA[ZnN(SiMe3)(2), META-[ZnN(SiMe3)(2)](2), PYR-(ZnEt)(2), and PYR-(ZnO2SEt)(2). All heteroleptic complexes have been tested for activity in the copolymerization of cyclohexene oxide (CHO) and CO,. The bimetallic complex PARA-[CaN(SiMe3)(2)-THF](2) is not active. For zinc, the PARA and META complexes were found to be active under highly concentrated conditions (Zn/CHO ratio of 1/1000; no solvent), but no significant polymer yields could be achieved with PYR complexes. This is either due to conformational changes of the complex or to coordination of the pyridylene N atom to the catalytic centers. The order of activity found in the bimetallic zinc complexes is META > PARA. This is likely due to a more advantageous Zri center dot center dot center dot Zn distance in the meta-phenylene bridged bimetallic catalysts. There are several indications for bimetallic action. First of all, the ethylzinc systems PARA-(ZnEt)(2) and META-(ZnEt)(2) initiate CHO/CO2 copolymerization, whereas monometallic ethylzinc catalysts are not reactive. Second, the bimetallic zinc catalysts are also highly active under diluted conditions: a low metal/CHO ratio of 1/3000 gave high-MW polyiners (M-n > 100.000, PDI = 1.33) with essentially only carbonate linkages. In contrast, monometallic systems show a drastic loss of activity upon dilution. Finally, the bimetallic catalyst META-[ZnN(SiMe3)212 shows a significantly higher activity than a comparable monometallic model system.