tetrakis{4-(2',6'-dimethylphenoxy)}phthalocyanine | 1254329-89-9

• 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: tetrakis{4-(2',6'-dimethylphenoxy)}phthalocyanine
• 英文别名: H2(tppc)；7,16,25,34-Tetrakis(2,6-dimethylphenoxy)-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；7,16,25,34-tetrakis(2,6-dimethylphenoxy)-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: 1254329-89-9
• 化学式: C₆₄H₅₀N₈O₄
• 分子量: 995.152
• InChiKey: YRTRDLPVCTWSQK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.4
• 重原子数：
  76
• 可旋转键数：
  8
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  146
• 氢给体数：
  2
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  4-(2’,6’-二甲基苯氧基)邻苯二甲腈 在 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 正己醇 为溶剂， 反应 94.0h， 以52%的产率得到tetrakis{4-(2',6'-dimethylphenoxy)}phthalocyanine
  参考文献：
  名称：

  The synthesis and spectral properties of amber phthalocyanines

  摘要：

  Novel antimony(V)-phthalocyanine complexes, [Sb(tObpc)(OH)(2)](+), [Sb(tppc)(OH)(2)](+), and [Sb(tppc)Cl-2](+) (where tObpc and tppc denote tetra(n-butoxy)phthalocyaninate, C48H48N8O42-, and tetrakis(2',6'-dimethylphenoxy)phthalocyaninate, C64H48N8O42-, respectively) were synthesized by oxidizing the corresponding antimony(III) derivatives either with terr-butyl perbenzoate or sulfuryl chloride. The compounds are dissimilar to conventional phthalocyanines in that they are of amber color in solution. Optical properties were studied by absorption and magnetic circular dichroism spectroscopy. The amber color was attributed to a combination of an intense absorption band (Q-band; log(epsilon/M-1 cm(-1)) = ca. 5) at similar to 735-760 nm, which was red-shifted by similar to 1000-1200 cm(-1) to conventional phthalocyanines and a less intense (log(epsilon)= ca. 4) but broad band at similar to 400-500 nm, which is not observed for conventional phthalocyanines. The additional band at similar to 400-500 nm was considered to be a red-shifted Soret band. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2010.06.007