8,16,33,41,58,66-Hexatert-butyl-76,77,78,79,80,81,82,83,84-nonathia-12,37,62-triazanonadecacyclo[71.2.1.12,5.119,22.123,26.127,30.144,47.148,51.152,55.169,72.06,11.010,14.013,18.031,36.035,39.038,43.056,61.060,64.063,68]tetraoctaconta-1(75),2,4,6,8,10,13,15,17,19,21,23,25,27,29,31,33,35,38,40,42,44,46,48,50,52,54,56,58,60,63,65,67,69,71,73-hexatriacontaene | 1448811-61-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 8,16,33,41,58,66-Hexatert-butyl-76,77,78,79,80,81,82,83,84-nonathia-12,37,62-triazanonadecacyclo[71.2.1.12,5.119,22.123,26.127,30.144,47.148,51.152,55.169,72.06,11.010,14.013,18.031,36.035,39.038,43.056,61.060,64.063,68]tetraoctaconta-1(75),2,4,6,8,10,13,15,17,19,21,23,25,27,29,31,33,35,38,40,42,44,46,48,50,52,54,56,58,60,63,65,67,69,71,73-hexatriacontaene
• 英文别名: 8,16,33,41,58,66-hexatert-butyl-76,77,78,79,80,81,82,83,84-nonathia-12,37,62-triazanonadecacyclo[71.2.1.12,5.119,22.123,26.127,30.144,47.148,51.152,55.169,72.06,11.010,14.013,18.031,36.035,39.038,43.056,61.060,64.063,68]tetraoctaconta-1(75),2,4,6,8,10,13,15,17,19,21,23,25,27,29,31,33,35,38,40,42,44,46,48,50,52,54,56,58,60,63,65,67,69,71,73-hexatriacontaene
• CAS: 1448811-61-7
• 化学式: C₉₆H₈₇N₃S₉
• 分子量: 1571.36
• InChiKey: IEXFPEFRDULYGJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  31.7
• 重原子数：
  108
• 可旋转键数：
  6
• 环数：
  19.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  302
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3,6-di-tert-butyl-1,8-bis(5-ethynylthien-2-yl)carbazole 在 吡啶 、 copper(II) acetate monohydrate 、 sodiumsulfide nonahydrate 作用下， 以 甲苯 、 乙二醇甲醚 、 对二甲苯 为溶剂， 反应 144.0h， 以0.57%的产率得到12,20,37,45-Tetratert-butyl-51,52,53,54,55,56-hexathia-16,41-diazatridecacyclo[46.2.1.12,5.16,9.123,26.127,30.131,34.010,15.014,18.017,22.035,40.039,43.042,47]hexapentaconta-1(50),2,4,6,8,10(15),11,13,17(22),18,20,23,25,27,29,31,33,35(40),36,38,42(47),43,45,48-tetracosaene
  参考文献：
  名称：

  咔唑基膨胀硫卟啉的合成与表征

  摘要：

  基于咔唑的卟啉：寡聚噻吩桥联的咔唑二聚体和三聚体通过顺序偶联和环空策略合成为新的扩展的噻吩卟啉。通过光谱方法和DFT计算研究了这些新的大环化合物的结构和电子性质，发现它们在NOSbF 6氧化时显示出近红外吸收（见图）。

  DOI：

  10.1002/chem.201202573

文献信息

• Synthesis and Characterization of Carbazole-Based Expanded Thiaporphyrins
  作者：Motoki Masuda、Chihiro Maeda

  DOI：10.1002/chem.201202573

  日期：2013.2.25

  Carbazole‐based porphyrins: Oligothiophene‐bridged carbazole dimers and trimers were synthesized as new expanded thiaporphyrins through a sequential coupling and annulation strategy. The structures and electronic properties of these new macrocycles were investigated by spectroscopic methods and DFT calculations and they have been found to exhibit NIR absorption upon NOSbF6 oxidation (see figure).

  基于咔唑的卟啉：寡聚噻吩桥联的咔唑二聚体和三聚体通过顺序偶联和环空策略合成为新的扩展的噻吩卟啉。通过光谱方法和DFT计算研究了这些新的大环化合物的结构和电子性质，发现它们在NOSbF 6氧化时显示出近红外吸收（见图）。