六[4-(4'-吡啶基)苯基]苯 | 591215-23-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 六[4-(4'-吡啶基)苯基]苯
• 英文名称: hexakis[4-(4-pyridyl)phenyl]benzene
• 英文别名: 4,4'-(3',4',5',6'-Tetrakis(4-(pyridin-4-yl)phenyl)-[1,1':2',1''-terphenyl]-4,4''-diyl)dipyridine；4-[4-[2,3,4,5,6-pentakis(4-pyridin-4-ylphenyl)phenyl]phenyl]pyridine
• CAS: 591215-23-5
• 化学式: C₇₂H₄₈N₆
• 分子量: 997.213
• InChiKey: KQMAXWHSCXCCAN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15
• 重原子数：
  78
• 可旋转键数：
  12
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  77.3
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 危险性防范说明：
  P261,P280,P301+P312,P302+P352,P305+P351+P338
• 危险性描述：
  H302,H315,H319,H335

反应信息

• 作为反应物：
  描述：

  [5,15-bis-(3,5-di-tert-butylphenyl)-10,20-bis-ethynyl-porphyrinato]zinc(II) 、 六[4-(4'-吡啶基)苯基]苯 在 catalysts: Pd(P(C₆H₅)3)2Cl₂ and CuI 、 diisopropylamine 、 1,4-benzoquinone 作用下， 以 氯仿 为溶剂， 以21%的产率得到Zn6(((CC)2C20H8N4(3,5-di-tert-butylphenyl)2)6)(C6(C6H4C5H4N)6)
  参考文献：
  名称：

  带状 π 系统：将几何与六卟啉纳米环中的电子结构联系起来

  摘要：

  线性 π 共轭低聚物已被广泛研究，但尽管最近合成了 π 共轭大环，如 [n] 环对亚苯基和环 [n] 噻吩，但对相应环状低聚物的行为知之甚少。在这里，我们提出了一种直接从单体中有效模板导向合成 π 共轭丁二炔连接的环状卟啉六聚体的方法。小角度 X 射线散射数据表明，即使没有模板，该纳米环在溶液中也能保持形状不变，而线性卟啉六聚体相对灵活。纳米环-模板复合物的晶体结构表明，大部分应变集中在乙炔中；卟啉单元略微弯曲，但锌配位球未变形。电化学、吸收、和荧光光谱表明纳米环的 HOMO-LUMO 间隙小于线性六聚体和相应聚合物的间隙。纳米环表现出六个单电子还原和六个单电子氧化，其中大部分都得到了很好的解决。超快荧光各向异性测量表明，光的吸收会在小于 0.5 ps 的时间内产生在整个 π 系统上离域的激发态。荧光光谱具有惊人的结构和红移。在环对亚苯基的荧光光谱中已经报道了类似但不那么显着的红移，这归因

  DOI：

  10.1021/ja2045919
• 作为产物：
  描述：

  1,2,3,4,5,6-六（4-溴苯基）苯 、 吡啶-4-硼酸 在 bis-triphenylphosphine-palladium(II) chloride 、 碳酸氢钠 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 水 为溶剂， 反应 120.0h， 以50%的产率得到六[4-(4'-吡啶基)苯基]苯
  参考文献：
  名称：

  卟啉[6]纳米环周围增强的pi共轭。

  摘要：

  DOI：

  10.1002/anie.200801188

文献信息

• Metallacycles and methods of making the same
  申请人：Lu Kuang-Lieh

  公开号：US20090082574A1

  公开（公告）日：2009-03-26

  The present invention provides for novel metallacycles and processes for making the same.

  本发明提供了一种新型金属环化合物和制备方法。
• Stepwise Effective Molarities in Porphyrin Oligomer Complexes: Preorganization Results in Exceptionally Strong Chelate Cooperativity
  作者：Hannah J. Hogben、Johannes K. Sprafke、Markus Hoffmann、Miłosz Pawlicki、Harry L. Anderson

  DOI：10.1021/ja209254r

  日期：2011.12.28

  Complexes of zinc porphyrin oligomers with multivalent ligands can be denatured by adding a large excess of a monodentate ligand, such as quinuclidine. We have used denaturation titrations to determine the stabilities of the complexes of a cyclic zinc-porphyrin hexamer with multidentate ligands with two to six pyridyl coordination sites. The corresponding complexes of linear porphyrin oligomers were also investigated. The results reveal that the stepwise effective molarities (EMs) for the third through sixth intramolecular coordination events with the cyclic hexamer are extremely high (EM = 10(2)-10(3) M), whereas the values for the linear porphyrin oligomers are modest (EM approximate to 0.05 M). The speciation profiles for the denaturation reactions demonstrate that intermediate species are not significantly populated and that these equilibria are well described by a highly cooperative two-state model.
• Construction of Hexagonal Prisms of Variable Size via Coordination-Driven Multicomponent Self-Assembly
  作者：Zhigang Zhao、Yao-Rong Zheng、Ming Wang、J. Bryant Pollock、Peter J. Stang

  DOI：10.1021/ic1014219

  日期：2010.10.4

  The coordination-driven self-assembly of supramolecular hexagonal prisms has been achieved upon mixing a hexakis[4-(4-pyridyl)phenyl]benzene donor ligand and carboxylate donor ligands such as sodium terephthalate, sodium (1,1'-biphenyl)-4,4'-dicarboxylate, sodium 4,4'-(diazene-1,2-diyl)dibenzoate, and 4,4'-dipyridyl with cis-Pt(PEt3)(2)(OTf)(2) in a 1:3:6 ratio. Four assembled hexagonal prisms have been characterized by P-31 and H-1 NMR multinuclear spectroscopy as well as electrospray ionization mass spectrometry. Molecular force-field simulations provide the possible conformation and size of each structure.
• Coordination-Driven Self-Assembly of Truncated Tetrahedra Capable of Encapsulating 1,3,5-Triphenylbenzene
  作者：Yao-Rong Zheng、Zhigang Zhao、Hyunuk Kim、Ming Wang、Koushik Ghosh、J. Bryant Pollock、Ki-Whan Chi、Peter J. Stang

  DOI：10.1021/ic1018373

  日期：2010.11.15

  The design and synthesis of coordinative truncated tetrahedra is described. The coordination-driven self-assembly of a truncated tetrahedron was achieved using 90 degrees organoplatinum acceptors and a hexapyridyl ligand with six-fold symmetry under mild conditions. This tetrahedron can act as a host toward 1,3,5-triphenylbenzene. The truncated tetrahedral structures and the host-guest complex were identified using multinuclear (P-31 and H-1) NMR spectroscopy, electrospray ionization mass spectrometry, X-ray crystallography, and pulsed-field-gradient spin-echo NMR, along with computational simulations.