4,12,21,29,38,46-Hexatert-butyl-52,53,54-triphenyl-8,25,42,52,53,54-hexazatridecacyclo[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 | 1313497-88-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: 4,12,21,29,38,46-Hexatert-butyl-52,53,54-triphenyl-8,25,42,52,53,54-hexazatridecacyclo[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-triphenyl-8,25,42,52,53,54-hexazatridecacyclo[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: 1313497-88-9
• 化学式: C₉₀H₉₀N₆
• 分子量: 1255.74
• InChiKey: USSMNIFEYAQWPR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  25.6
• 重原子数：
  96
• 可旋转键数：
  9
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  62.2
• 氢给体数：
  3
• 氢受体数：
  0

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 、 苯胺 在 copper(l) chloride 作用下， 以 均三甲苯 为溶剂， 反应 24.0h， 以26%的产率得到4,12,21,29,38,46-Hexatert-butyl-52,53,54-triphenyl-8,25,42,52,53,54-hexazatridecacyclo[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