5,7-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile | 1383324-83-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 5,7-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile
• CAS: 1383324-83-1
• 化学式: C₂₉H₂₈N₄O₆
• 分子量: 528.565
• InChiKey: GODMGFPMJBWDRJ-FIFLTTCUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.01
• 重原子数：
  39.0
• 可旋转键数：
  10.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  127.68
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  5,7-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile 在 碘 、 magnesium 作用下， 以 正丁醇 为溶剂， 反应 20.0h， 以9%的产率得到tetrakis[5,7-bis{(E)-2-(3,4,5-trimethoxyphenyl)ethenyl}-6H-1,4-diazepino][2,3-b;2',3'-g;2",3"-1;2''',3'''-q]porphyrazinatomagnesium(II)
  参考文献：
  名称：

  Synthesis, spectroscopic and photophysical properties of novel styryldiazepinoporphyrazine

  摘要：

  A novel porphyrazine possessing two styryl substituents conjugated with each of four diazepine rings was synthesized and characterized using UV-vis, MS MALDI and various NMR techniques. Solvent effects on the electronic absorption spectra of this porphyrazine were determined in protic and aprotic solvents. The changes observed in the electronic absorption spectra seem to result mainly from solvation as there was no correlation between the coordinating strength of the solvent and the red shift Also the potential photosensitizing activity of this novel porphyrazine was evaluated by measuring its ability to generate singlet oxygen, which was found to reach the yield (phi(Delta)) of 0.11 in DMF. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2012.02.001
• 作为产物：
  描述：

  3,4,5-三甲氧基苯甲醛 、 5,7-dimethyl-6H-1,4-diazepine-2,3-dicarbonitrile 在 哌啶 作用下， 以 苯 为溶剂， 反应 7.0h， 以42%的产率得到5,7-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-6H-1,4-diazepine-2,3-dicarbonitrile
  参考文献：
  名称：

  Synthesis, spectroscopic and photophysical properties of novel styryldiazepinoporphyrazine

  摘要：

  A novel porphyrazine possessing two styryl substituents conjugated with each of four diazepine rings was synthesized and characterized using UV-vis, MS MALDI and various NMR techniques. Solvent effects on the electronic absorption spectra of this porphyrazine were determined in protic and aprotic solvents. The changes observed in the electronic absorption spectra seem to result mainly from solvation as there was no correlation between the coordinating strength of the solvent and the red shift Also the potential photosensitizing activity of this novel porphyrazine was evaluated by measuring its ability to generate singlet oxygen, which was found to reach the yield (phi(Delta)) of 0.11 in DMF. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2012.02.001