4,12,21,29,38,46-Hexatert-butyl-52,53,54-trithia-8,25,42-triazatridecacyclo[47.2.1.115,18.132,35.02,7.06,10.09,14.019,24.023,27.026,31.036,41.040,44.043,48]tetrapentaconta-1(51),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32,34,36(41),37,39,43(48),44,46,49-tetracosaene | 1313497-91-4

• 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: 4,12,21,29,38,46-Hexatert-butyl-52,53,54-trithia-8,25,42-triazatridecacyclo[47.2.1.115,18.132,35.02,7.06,10.09,14.019,24.023,27.026,31.036,41.040,44.043,48]tetrapentaconta-1(51),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32,34,36(41),37,39,43(48),44,46,49-tetracosaene
• 英文别名: 4,12,21,29,38,46-hexatert-butyl-52,53,54-trithia-8,25,42-triazatridecacyclo[47.2.1.115,18.132,35.02,7.06,10.09,14.019,24.023,27.026,31.036,41.040,44.043,48]tetrapentaconta-1(51),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32,34,36(41),37,39,43(48),44,46,49-tetracosaene
• CAS: 1313497-91-4
• 化学式: C₇₂H₇₅N₃S₃
• 分子量: 1078.61
• InChiKey: UEDIDLSYIFMHOQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  23.4
• 重原子数：
  78
• 可旋转键数：
  6
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  132
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  6,15,23,32,40,49-Hexatert-butyl-2,19,36-triazadecacyclo[45.4.0.03,8.04,51.013,18.017,21.020,25.030,35.034,38.037,42]henpentaconta-1(47),3(8),4,6,13(18),14,16,20(25),21,23,30(35),31,33,37(42),38,40,48,50-octadecaen-9,11,26,28,43,45-hexayne 在 sodiumsulfide nonahydrate 作用下， 以 甲乙醚 、 对二甲苯 为溶剂， 反应 40.0h， 以80%的产率得到4,12,21,29,38,46-Hexatert-butyl-52,53,54-trithia-8,25,42-triazatridecacyclo[47.2.1.115,18.132,35.02,7.06,10.09,14.019,24.023,27.026,31.036,41.040,44.043,48]tetrapentaconta-1(51),2(7),3,5,9(14),10,12,15,17,19(24),20,22,26(31),27,29,32,34,36(41),37,39,43(48),44,46,49-tetracosaene
  参考文献：
  名称：

  多元环合成策略合成含咔唑的卟啉类化合物：核修饰的π扩展卟啉

  摘要：

  绕圈绕圈：用胺或Na 2 S进行的双1,3-丁二炔桥联咔唑二聚体的铜（I）环化分别提供了含有咔唑或噻吩-咔唑基团的异黄绿素（请参见方案）。用MnO 2氧化含有噻吩的异佛洛林可以得到相应的卟啉，卟啉具有明显的芳香性，并且在近红外区域具有明显的增强和红移的吸收带。

  DOI：

  10.1002/anie.201101864

文献信息

• Synthesis of Carbazole-Containing Porphyrinoids by a Multiple Annulation Strategy: A Core-Modified and π-Expanded Porphyrin
  作者：Chihiro Maeda、Tomoki Yoneda、Naoki Aratani、Min-Chul Yoon、Jong Min Lim、Dongho Kim、Naoki Yoshioka、Atsuhiro Osuka

  DOI：10.1002/anie.201101864

  日期：2011.6.14

  Going around in circles: The copper(I)‐mediated annulation of a doubly 1,3‐butadiyne‐bridged carbazole dimer with amines or Na2S provides isophlorins containing carbazole or thiophene‐carbazole moieties, respectively (see scheme). Oxidization of the thiophene‐containing isophlorin with MnO2 gives the corresponding porphyrin, which displays distinct aromaticity and remarkably intensified and red‐shifted

  绕圈绕圈：用胺或Na 2 S进行的双1,3-丁二炔桥联咔唑二聚体的铜（I）环化分别提供了含有咔唑或噻吩-咔唑基团的异黄绿素（请参见方案）。用MnO 2氧化含有噻吩的异佛洛林可以得到相应的卟啉，卟啉具有明显的芳香性，并且在近红外区域具有明显的增强和红移的吸收带。