7,8,12,13,17,18-hexaphenyl[1,2,5]selenadiazolo[3,4-b]-5,10,15,20-tetraazaporphyrin | 1093998-61-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 7,8,12,13,17,18-hexaphenyl[1,2,5]selenadiazolo[3,4-b]-5,10,15,20-tetraazaporphyrin
• CAS: 1093998-61-8
• 化学式: C₅₂H₃₂N₁₀Se
• 分子量: 875.853
• InChiKey: WKNFZTFJRWCGMT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.75
• 重原子数：
  63.0
• 可旋转键数：
  6.0
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  134.7
• 氢给体数：
  2.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  2,3-二(苯基)丁-2-烯二腈 、 1,2,5-硒二唑-3,4-二腈基 在 氨 、 sodium 、 magnesium di-n-butanolate 作用下， 以 正丁醇 为溶剂， 反应 2.0h， 以33%的产率得到7,8,12,13,17,18-hexaphenyl[1,2,5]selenadiazolo[3,4-b]-5,10,15,20-tetraazaporphyrin
  参考文献：
  名称：

  Synthesis and spectral properties of 1,2,5-thiadiazolo-, 1,2,5-selenadiazolo-, and benzo-fused β-phenyl-substituted porphyrazines

  摘要：

  Cross cyclotetramerization of trans-2,3-diphenylbutanedinitrile with 1,2,5-thia(selena)diazole-3,4-dicarbonitriles or phthalodinitrile in the presence of magnesium butoxide gave mixtures of Mg(II) porphyrazine complexes which were treated with trifluoroacetic acid to isolate unsymmetrical hexaphenyl-substituted 1,2,5-thia(selena)diazolo- and benzo-fused porphyrazines together with diphenyltribenzoporphyrazine. Their H-1 NMR and electronic absorption spectra (in the UV and visible regions) were recorded. The effect of benzene and heteroring fusion on the electronic and steric structure and spectral properties of porphyrazine derivatives was studied in terms of the molecular orbital perturbation theory and semiempirical quantum-chemical calculations (AM1, PM3, ZINDO/S, CNDO/S).

  DOI：

  10.1134/s1070428007120202