phthalocyanine | 1397709-30-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: phthalocyanine
• 英文别名: 7,16,25,34-tetrakis[4-[bis(1H-indol-3-yl)methyl]phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3(40),4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,30(37),31(36),32,34-nonadecaene
• CAS: 1397709-30-6
• 化学式: C₁₂₄H₈₂N₁₆O₄
• 分子量: 1860.12
• InChiKey: JSTZMFSRWWMPCN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  27
• 重原子数：
  144
• 可旋转键数：
  20
• 环数：
  29.0
• sp3杂化的碳原子比例：
  0.03
• 拓扑面积：
  272
• 氢给体数：
  10
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  4-(4-(di(1H-indol-3-yl)methyl)phenoxy)phthalonitrile 在 N,N-二甲基乙醇胺 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 反应 18.0h， 以46%的产率得到phthalocyanine
  参考文献：
  名称：

  Synthesis and solution properties of new metal-free and metallo-phthalocyanines containing four bis(indol-3-yl)methane groups

  摘要：

  Metallo-phthalocyanines bearing four bis(indol-3-yl)methane groups were successfully prepared by reaction of the corresponding phthalonitriles with anhydrous metal salts [Zn(CH3COO)(2), NiCl2 and CoCl2] in the presence of a catalytic amount of DBU in 2-(dimethylamino)ethanol. The metal-free phthalocyanine was obtained by treating a mixture of the phthalonitrile derivative in similar conditions but in the absence of a metal salt. All of these phthalocyanines are soluble in DMSO, DMF, and pyridine. The products were characterized by IR, NMR, and UV-vis spectroscopy, MALDI-TOF-MS, and thermogravimetric analysis. The aggregation properties of the phthalocyanines were investigated at different concentrations in DMSO. All the phthalocyanines showed monomeric behavior in solution. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2012.07.046