6,7,16,17,26,27-Hexakis-phenyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene | 1145919-82-9

• 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: 6,7,16,17,26,27-Hexakis-phenyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene
• 英文别名: 6,7,16,17,26,27-hexakis-phenyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene
• CAS: 1145919-82-9
• 化学式: C₆₀H₃₆N₆
• 分子量: 840.986
• InChiKey: ISGBCGXJVPWESR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.7
• 重原子数：
  66
• 可旋转键数：
  6
• 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

反应信息

• 作为反应物：
  描述：

  6,7,16,17,26,27-Hexakis-phenyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene 、 bis(cyclopentadienyl)titanium bis(trimethylsilyl)acetylene 以 甲苯 为溶剂， 反应 24.0h， 以86%的产率得到(Cp₂Ti)₃(μ₃-HATNPh₆)
  参考文献：
  名称：

  高苯基取代的三核5,6,11,12,17,18-六氮杂萘并萘（HATNPh 6）-桥连钛配合物的合成，晶体结构以及磁性和电化学性质

  摘要：

  由一个配体与三个配位点配位的三核钛配合物显示出混合化合价和大量可逆氧化还原步骤的性质。本文我们对报告六苯基-取代的衍生物（CP 2的Ti）3（μ 3 -HATNPh 6）（2）。上的反应2与二茂铁盐的[Cp 2的Fe] BF 4，阳离子配合物[（CP 2的Ti）3（μ 3 -HATNPh 6）] ñ +（Ñ = 1-3; 3 - 5）以有选择的方式可用。循环伏安图显示三核物种2的10个可逆氧化还原状态，而没有分解。为了对钛中心之间的电子通信程度进行分类，分析了近红外光谱中的配分常数K c，IVCT带和磁测量值。这些参数显示出钛中心之间的强耦合效应，但没有完全的离域。此外，对中性配合物2及其氧化产物（1+（3），2 +（4）和3+（5））揭示了固态分子的几何结构。对于HATNPh的缺电子中央环之间的阳离子物种的阴离子-π相互作用6配体和BF 4 -的抗衡离子被发现。

  DOI：

  10.1021/acs.inorgchem.8b01728
• 作为产物：
  描述：

  环己六酮八水合物 、 4,5-diphenylbenzene-1,2-diamine 以 溶剂黄146 为溶剂， 反应 24.0h， 以82%的产率得到6,7,16,17,26,27-Hexakis-phenyl-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene
  参考文献：
  名称：

  Starburst substituted hexaazatriphenylene compounds: synthesis, photophysical and electrochemical properties

  摘要：

  Starburst-substituted hexaazatriphenylene Compounds have been designed and synthesized by introducing various peripheral aryl substituents to the central heterocyclic core. The effects of various substituent groups on the photophysical and electrochemical properties of the substituted hexaazatriphenylene have been investigated. Significant red-shifts of the absorption peak (from 413 nm to 530 nm) and emission peak (from 432 nm to 700 nm) were observed when the electron-donating ability of the aryl substituents was increased, corresponding to a decrease in the band gap from 2.90 eV to 2.05 eV. Introducing bulky substituents with weak electron-donating ability enhances the fluorescence quantum yield from 23% to 87%. In contrast, incorporating aryl substituents with strong electron-donating ability decreases the fluorescence quantum yield. Also, due to the extended conjugation between the aryl substituents and the hexaazatriphenylene core, the reduction potentials of the compounds were reduced and the LUMO levels were thus increased. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.01.126

文献信息

• Starburst substituted hexaazatriphenylene compounds: synthesis, photophysical and electrochemical properties
  作者：Baoxiang Gao、Yueling Liu、Yanhou Geng、Yanxiang Cheng、Lixiang Wang、Xiabin Jing、Fosong Wang

  DOI：10.1016/j.tetlet.2009.01.126

  日期：2009.4

  Starburst-substituted hexaazatriphenylene Compounds have been designed and synthesized by introducing various peripheral aryl substituents to the central heterocyclic core. The effects of various substituent groups on the photophysical and electrochemical properties of the substituted hexaazatriphenylene have been investigated. Significant red-shifts of the absorption peak (from 413 nm to 530 nm) and emission peak (from 432 nm to 700 nm) were observed when the electron-donating ability of the aryl substituents was increased, corresponding to a decrease in the band gap from 2.90 eV to 2.05 eV. Introducing bulky substituents with weak electron-donating ability enhances the fluorescence quantum yield from 23% to 87%. In contrast, incorporating aryl substituents with strong electron-donating ability decreases the fluorescence quantum yield. Also, due to the extended conjugation between the aryl substituents and the hexaazatriphenylene core, the reduction potentials of the compounds were reduced and the LUMO levels were thus increased. (C) 2009 Elsevier Ltd. All rights reserved.
• Synthesis, Crystal Structures, and Magnetic and Electrochemical Properties of Highly Phenyl Substituted Trinuclear 5,6,11,12,17,18-Hexaazatrinaphthylene (HATNPh₆)-Bridged Titanium Complexes
  作者：Pia Sander、Aleksandra Markovic、Marc Schmidtmann、Oliver Janka、Gunther Wittstock、Rüdiger Beckhaus

  DOI：10.1021/acs.inorgchem.8b01728

  日期：2018.9.4

  Trinuclear titanium complexes coordinated by one ligand with three coordination sites have shown properties of mixed valency and a high number of reversible redox steps. Herein we report on the hexaphenyl-substituted derivative (Cp2Ti)3(μ3-HATNPh6) (2). On reaction of 2 with the ferrocenium salt [Cp2Fe]BF4, the cationic complexes [(Cp2Ti)3(μ3-HATNPh6)]n+ (n = 1–3; 3–5) become available in a selective

  由一个配体与三个配位点配位的三核钛配合物显示出混合化合价和大量可逆氧化还原步骤的性质。本文我们对报告六苯基-取代的衍生物（CP 2的Ti）3（μ 3 -HATNPh 6）（2）。上的反应2与二茂铁盐的[Cp 2的Fe] BF 4，阳离子配合物[（CP 2的Ti）3（μ 3 -HATNPh 6）] ñ +（Ñ = 1-3; 3 - 5）以有选择的方式可用。循环伏安图显示三核物种2的10个可逆氧化还原状态，而没有分解。为了对钛中心之间的电子通信程度进行分类，分析了近红外光谱中的配分常数K c，IVCT带和磁测量值。这些参数显示出钛中心之间的强耦合效应，但没有完全的离域。此外，对中性配合物2及其氧化产物（1+（3），2 +（4）和3+（5））揭示了固态分子的几何结构。对于HATNPh的缺电子中央环之间的阳离子物种的阴离子-π相互作用6配体和BF 4 -的抗衡离子被发现。