6,7,15,16,33,34-Hexakis(benzylsulfanyl)-24,25-dibutoxy-5,8,14,17,32,35-hexaethyl-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),4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene | 1147128-18-4

• 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: 6,7,15,16,33,34-Hexakis(benzylsulfanyl)-24,25-dibutoxy-5,8,14,17,32,35-hexaethyl-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),4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene
• 英文别名: 6,7,15,16,33,34-hexakis(benzylsulfanyl)-24,25-dibutoxy-5,8,14,17,32,35-hexaethyl-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),4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(37),31,33,35-nonadecaene
• CAS: 1147128-18-4
• 化学式: C₉₄H₉₄N₈O₂S₆
• 分子量: 1560.23
• InChiKey: JCCHUFIJKSNWQG-UHFFFAOYSA-N

物化性质

• 熔点：
  212-214 °C
• 密度：
  1.33±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  25.6
• 重原子数：
  110
• 可旋转键数：
  32
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  279
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 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21%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

文献信息

• Preparation of Unsymmetric Phthalocyanines with Benzylchalcogeno and Butoxy Groups
  作者：Takeshi Kimura、Takeru Obonai、Toshiharu Namauo

  DOI：10.3987/com-08-s(f)63

  日期：——

  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.