3,6,14,17-Tetrakis(pyridin-2-ylmethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene | 656802-36-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3,6,14,17-Tetrakis(pyridin-2-ylmethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene
• CAS: 656802-36-7
• 化学式: C₄₂H₄₆N₁₀
• 分子量: 690.894
• InChiKey: KPCUWHVOBYEUPC-UHFFFAOYSA-N

物化性质

• 沸点：
  781.2±55.0 °C(Predicted)
• 密度：
  1.190±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  52
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  90.3
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  gadolinium(III) nitrate hexahydrate 、 3,6,14,17-Tetrakis(pyridin-2-ylmethyl)-3,6,14,17,23,24-hexazatricyclo[17.3.1.18,12]tetracosa-1(23),8(24),9,11,19,21-hexaene 以 乙腈 为溶剂， 以80%的产率得到
  参考文献：
  名称：

  镧系元素（III）与四吡啶悬臂大环配体的络合物：溶液中1 H NMR结构的确定，X射线衍射和密度泛函理论计算。

  摘要：

  已经合成了四吡啶基悬臂大环配体（L）和三价镧系离子之间的配合物，并且已经在固态和水溶液中进行了结构研究。La，Ce，Pr，Gd，Tb，Er和Tm配合物的晶体结构已通过单晶X射线晶体学确定。在固态状态下，所有阳离子络合物均表现出接近10位配位的几何构型，接近扭曲的双峰反棱镜，且吡啶侧基交替位于大环主平面的上方和下方。配合物中存在的两个五元螯合环的构象沿镧系系列变化。La（III）和Ce（III）配合物显示lambdadelta（或deltalambda）构象，而较重的镧系离子的络合物呈现lambdalambda（或deltadelta）构象。阳离子[Ln（L）] 3+配合物（Ln = La，Pr，Eu，Tb和Tm）也通过密度泛函理论（DFT）B3LYP级别的理论计算来表征。理论计算结果表明，随着Ln（III）离子离子半径的减小，lambdalambda（或deltadelta）构象将稳定下来

  DOI：

  10.1021/ic0603508

文献信息

• The role of ligand to metal charge-transfer states on the luminescence of Europium complexes with 18-membered macrocyclic ligands
  作者：Aline Nonat、David Esteban-Gómez、Laura Valencia、Paulo Pérez-Lourido、José Luis Barriada、Loïc J. Charbonnière、Carlos Platas-Iglesias

  DOI：10.1039/c8dt05005h

  日期：——

  EuIII and TbIII complexes with two ligands based on a 3,6,10,13-tetraaza-1,8(2,6)-dipyridinacyclotetradecaphane platform containing either four pyridine-2yl-methyl (L1) or four hydroxyethyl (L2) pendant arms. The [TbL1]3+ and [TbL2]3+ complexes present moderate luminescence quantum yields upon excitation through the ligand bands (ϕH2O = 7.4 and 21%, respectively). The [EuL2]3+ complex displays a relatively

  我们报告详细的Eu III和Tb III配合物与基于3,6,10,13-tetraaza-1,8（2,6）-dipyridinacyclotetradecaphane平台包含两个吡啶2yl-的两个配体的光物理性质的研究。甲基（L 1）或四个羟乙基（L 2）侧链。的[TBL 1 ] 3+和[TBL 2 ] 3+络合物在激发时本中等发光量子产率通过配体带（φ ħ 2 ö = 7.4和21％，分别）。[EuL 2 ] 3+络合物在H 2中显示出相对较低的量子产率O（φ ħ 2 ö = 1.6％），将显着增加在d 2 O（φ d 2 ö = 5.3％），其中突出的四个配位体O - H振荡器的强猝灭效应。[EuL 1 ] 3+的发射光谱非常不寻常，因为它显示出较高的5 D 0 → 7 F 5,6跃迁强度，这似乎也与配位多面体的扭曲D 4d对称性有关。 。出乎意料的是，[EuL 1 ] 3+络合物的量子产率非常低（ϕ
• Synthesis and helical polymeric structure of a luminescent pendant-armed macrocyclic silver(<scp>i</scp>) complex with Ag–Ag interactions
  作者：Laura Valencia、Rufina Bastida、Alejandro Macías、Manuel Vicente、Paulo Pérez-Lourido

  DOI：10.1039/b416342g

  日期：——

  interesting 1D helical chain complex has been obtained with silver(I) nitrate and a tetrapyridyl pendant-armed macrocyclic ligand (L) in acetonitrile. The X-ray crystal structure of the complex, which has the formula ([Ag3L(NO3)](NO3)2·8H2O)∞, presents silver–silver interactions in an infinite spiral chain structure that is unprecedented in such pyridyl macrocyclic complexes. The structure forms a large cavity

  有趣的一维螺旋链络合物已获得 银（我），硝酸 和四吡啶基悬臂大环 配体 （L）在 乙腈。配合物的X射线晶体结构具有式（[Ag 3 L（NO 3）]（NO 3）2 ·8H 2 O）∞，在无限螺旋链结构中表现出银-银相互作用，这是前所未有的在这样的吡啶基大环配合物。所述结构形成包含银（大腔或通道我）离子和礼物面到面π之间的π堆叠吡啶基戒指。该复合物在室温下显示固态荧光和乙腈溶液。
• Different nuclearities of M(II) nitrate complexes (M=Co, Ni, Cu and Cd) with a tetrapyridyl pendant-armed hexaazamacrocyclic ligand
  作者：Ma del Carmen Fernández-Fernández、Rufina Bastida、Alejandro Macías、Laura Valencia、Paulo Pérez-Lourido

  DOI：10.1016/j.poly.2005.07.045

  日期：2006.2

  A new series of nitrate M(II) (M = Co, Ni, Cu and Cd) complexes with a tetrapyridyl pendant-armed hexaazamacrocyclic ligand (L) has been synthesized. The complexes have been characterized by microanalysis, FAB-MS, conductivity measurements, IR, UV-Vis, H-1 NMR spectroscopy and magnetic measurements at room temperature. In all cases, complexes with 1: 1 and 2:1 metal:ligand molar ratios were obtained depending on the stoichiometry. Crystal structures of [Co2L(NO3)(4)] center dot 2H(2)O, [Cu2L(H2O)(2)](NO3)(4), [Cd2L(NO3)(2)](NO3)(2) center dot 5H(2)O center dot CH3CN and [CdL](NO3)(2) center dot 6H(2)O have been determined. The X-ray studies show that in [Co2L(NO3)(4)] center dot 2H(2)O and [Cu2L(H2O)(4)](NO3)(4), the metal atoms are exocyclically coordinated to the pyridine pendant arms and the tertiary amine nitrogen atoms in a distorted square pyramid [N4O] and distorted octahedral geometry [N4O2], respectively. In both cases, the pyridine rings of the macrocyclic backbone (bridgehead) are not coordinated. In contrast, in [Cd2L(NO3)(2)](NO3)(2) center dot 5H(2)O center dot CH3CN the metal atoms are coordinated by both types of pyridine group (bridgehead and pendant arm) and the tertiary amine with an [N5O2] core in a distorted capped octahedral geometry. Finally, the structure of the 1: 1 cadmium complex [CdL](NO3)(2) center dot 6H(2)O was also resolved and this showed the metal centre in a distorted octahedral geometry [N6] with the metal coordinated by both types of pyridine group and the tertiary amine. (c) 2005 Elsevier Ltd. All rights reserved.
• Synthesis of perchlorate metal complexes with a new tetrapyridyl pendant armed macrocyclic ligand
  作者：Rufina Bastida、David E Fenton、Montserrat López-Deber、Alejandro Macı́as、Laura Valencia、Manuel Vicente

  DOI：10.1016/s0020-1693(03)00270-6

  日期：2003.11

  A new pendant-armed macrocyclic ligand, L-1, bearing four pyridyl pendant groups has been synthesized by N-alkylation of the tetraazamacrocyclic precursor L with picolyl chloride hydrochloride. Metal complexes of L-1 using hydrated perchlorate salts of transition and post-transition metal ions have been synthesized and characterized by microanalysis, MS FAB, conductivity measurements, IR, UV-Vis, H-1 and C-13 NMR spectroscopy and magnetic studies. When Ni(H) or Cd(H) perchlorate salts are used 1:1 metal complexes are obtained, whereas with Co(H) or Ag(I) salts the 2:1 metal:ligand complexes are obtained. Nevertheless when Cu(II) or Zn(II) salts are employed 1:1 and 2:1 complexes are obtained depending on the stoichiometry of the reaction. Crystal structures of the ligand L-1 as well as of the complexes [NiL1](ClO4)(2)-2H(2)O, [CuL1](ClO4)(2).2H(2)O, [Cu2L1(CH3CN)(2)](ClO4)(4).2CH(3)CN, [ZnL1](ClO4)(2).4H(2)O, [CdL1](ClO4)(2).2CH(3)CN and [Ag2L1](ClO4)(2).2CH(3)CN have been determined. The X ray studies show the presence of two metal atoms within the cavity of the macrocyclic ligand in [Ag2L1](ClO4)(2).2CH(3)CN, whilst in [Cu2L1](ClO4)(4).4CH(3)CN the copper atoms are coordinated exocyclically to the nitrogen atoms from the pendant arms of the ligand. The crystal structures of [NiL1](ClO4)(2).2H(2)O, [CuL1](ClO4)(2)-2H(2)O, [ZnL1](ClO4)(2).4H(2)O and [CdL1](ClO4)(2).2CH(3)CN show mononuclear endomacrocyclic complexes with the metal ion coordinated to six nitrogen atoms in a distorted octahedral environment. (C) 2003 Elsevier B.V. All rights reserved.