| 1443978-57-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• CAS: 1443978-57-1
• 化学式: C₅₀H₃₀N₄NiO₄
• 分子量: 809.503
• InChiKey: WAJQXQJWYBPDOX-TTYUZEPVSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  在 乙酸酐 作用下， 反应 1.0h， 以100%的产率得到
  参考文献：
  名称：

  meso-Tetraphenylbenzoporphyrin-2²,2³-dicarboxylic Anhydride: A Platform to Benzoporphyrin Derivatives

  摘要：

  A method to synthesize meso-tetraphenylbenzoporphyrin-2(2),2(3)-dicarboxylic anhydride is reported. This compound reacts with alkylamines and arylamines to afford the corresponding "phthalimides" in moderate to excellent yields. The reaction of the title compound with benzene-1,4-diamine or with benzene-1,3-diamine yields the corresponding N,N'-(phenylene)bisphthalimides, whereas with benzene-1,2-diamine or naphthalene-1,8-diamine it affords heterocyclic-fused porphyrins. Molecular mechanics simulations elucidates the multiplicity of signals observed in the NMR spectra of the N,N'-(1,4-phenylene)bisphthalimide 11. This molecule exhibits two preferential conformations corresponding to a coplanar and an almost perpendicular arrangement of the benzoporphyrin units relative to the central benzenic ring.

  DOI：

  10.1021/jo400948s
• 作为产物：
  描述：

  在 potassium hydroxide 作用下， 以 四氢呋喃 、 吡啶 、 甲醇 为溶剂， 反应 48.0h， 以90%的产率得到
  参考文献：
  名称：

  meso-Tetraphenylbenzoporphyrin-2²,2³-dicarboxylic Anhydride: A Platform to Benzoporphyrin Derivatives

  摘要：

  A method to synthesize meso-tetraphenylbenzoporphyrin-2(2),2(3)-dicarboxylic anhydride is reported. This compound reacts with alkylamines and arylamines to afford the corresponding "phthalimides" in moderate to excellent yields. The reaction of the title compound with benzene-1,4-diamine or with benzene-1,3-diamine yields the corresponding N,N'-(phenylene)bisphthalimides, whereas with benzene-1,2-diamine or naphthalene-1,8-diamine it affords heterocyclic-fused porphyrins. Molecular mechanics simulations elucidates the multiplicity of signals observed in the NMR spectra of the N,N'-(1,4-phenylene)bisphthalimide 11. This molecule exhibits two preferential conformations corresponding to a coplanar and an almost perpendicular arrangement of the benzoporphyrin units relative to the central benzenic ring.

  DOI：

  10.1021/jo400948s