6,7-Bis(benzylsulfanyl)-15,16,24,25,33,34-hexabutoxy-5,8-diethyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene | 1147128-12-8

• 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: 6,7-Bis(benzylsulfanyl)-15,16,24,25,33,34-hexabutoxy-5,8-diethyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• 英文别名: 6,7-bis(benzylsulfanyl)-15,16,24,25,33,34-hexabutoxy-5,8-diethyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
• CAS: 1147128-12-8
• 化学式: C₇₄H₈₆N₈O₆S₂
• 分子量: 1247.68
• InChiKey: BQJGPLLMVFCQET-UHFFFAOYSA-N

物化性质

• 熔点：
  240-242 °C
• 密度：
  1.27±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  19.3
• 重原子数：
  90
• 可旋转键数：
  32
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  215
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  6,7-Bis(benzylsulfanyl)-15,16,24,25,33,34-hexabutoxy-5,8-diethyl-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene 在 氨 、 lithium 、 sulfur 作用下， 以 四氢呋喃 为溶剂， 生成 2,5-diethyl-3,4-trithiolophthalimide
  参考文献：
  名称：

  Preparation of Unsymmetric Phthalocyanines with Benzylchalcogeno and Butoxy Groups

  摘要：

  A mixture of 4,5-dibenzylchalcogeno-3,6-diethylphthalonitrile and 4,5-dibutoxyphthalonitrile was treated with lithium in n-pentanol at 110 degrees C to give unsymmetric phthalocyanines. Optical and electrochemical properties of them were examined by UV-vis spectroscopy and cyclic voltammetry.

  DOI：

  10.3987/com-08-s(f)63
• 作为产物：
  描述：

  4,5-dibutoxyphthalonitrile 、 4,5-bis(benzylthio)-3,6-diethylphthalonitrile 在 lithium 作用下， 以 戊醇 为溶剂， 反应 1.0h， 以27%的产率得到2,3,9,10,16,17,23,24-octabutoxyphthalocyanine
  参考文献：
  名称：

  Preparation of Unsymmetric Phthalocyanines with Benzylchalcogeno and Butoxy Groups

  摘要：

  A mixture of 4,5-dibenzylchalcogeno-3,6-diethylphthalonitrile and 4,5-dibutoxyphthalonitrile was treated with lithium in n-pentanol at 110 degrees C to give unsymmetric phthalocyanines. Optical and electrochemical properties of them were examined by UV-vis spectroscopy and cyclic voltammetry.

  DOI：

  10.3987/com-08-s(f)63