2,3,9,10,16,17-hexaoctyloxy-7,12:21,24-diimino-5,26:14,19-dinitrilotribenzo[f,k,p][1,2,4,9,14,19]hexaazacycloeicosine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• 英文名称: 2,3,9,10,16,17-hexaoctyloxy-7,12:21,24-diimino-5,26:14,19-dinitrilotribenzo[f,k,p][1,2,4,9,14,19]hexaazacycloeicosine
• 英文别名: 6,7,15,16,29,30-Hexaoctoxy-2,11,20,22,23,25,33,34,35,36-decazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene；6,7,15,16,29,30-hexaoctoxy-2,11,20,22,23,25,33,34,35,36-decazaoctacyclo[24.6.1.13,10.112,19.121,24.04,9.013,18.027,32]hexatriaconta-1(33),2,4,6,8,10,12(35),13,15,17,19,21,24(34),25,27,29,31-heptadecaene
• 化学式: C₇₄H₁₁₀N₁₀O₆
• 分子量: 1235.75
• InChiKey: AXFLFWMNFUORFX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  25.1
• 重原子数：
  90
• 可旋转键数：
  48
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  178
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3,5-二氨基-1,2,4-三氮唑 、 1,3-二亚氨基-5,6-双(辛氧基)异吲哚啉 以 various solvent(s) 为溶剂， 反应 72.0h， 以67%的产率得到2,3,9,10,16,17-hexaoctyloxy-7,12:21,24-diimino-5,26:14,19-dinitrilotribenzo[f,k,p][1,2,4,9,14,19]hexaazacycloeicosine
  参考文献：
  名称：

  Synthesis of the First Nonmetalated Triazolephthalocyanine Derivatives

  摘要：

  The synthesis of nonmetalated triazolephtahlocyanines is described for the first time. These compounds have been prepared by both one-step and stepwise procedures. Their spectroscopic data reveal a nonaromatic cross-conjugated 18pi-electron structure in contrast to their aromatic metalated derivatives.

  DOI：

  10.1021/jo010806x

文献信息

• Synthesis of the First Nonmetalated Triazolephthalocyanine Derivatives
  作者：Mónica Nicolau、Sagrario Esperanza、Tomás Torres

  DOI：10.1021/jo010806x

  日期：2002.2.1

  The synthesis of nonmetalated triazolephtahlocyanines is described for the first time. These compounds have been prepared by both one-step and stepwise procedures. Their spectroscopic data reveal a nonaromatic cross-conjugated 18pi-electron structure in contrast to their aromatic metalated derivatives.