5,11,17,23,29,35,41,47-Octaoctyl-7,9,19,21,31,33,43,45-octathia-8,20,32,44-tetraselena-2,14,26,38,49,50,51,52-octazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37(50),39(49),40,42(46),47-nonadecaene | 1160934-03-1

• 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: 5,11,17,23,29,35,41,47-Octaoctyl-7,9,19,21,31,33,43,45-octathia-8,20,32,44-tetraselena-2,14,26,38,49,50,51,52-octazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37(50),39(49),40,42(46),47-nonadecaene
• CAS: 1160934-03-1
• 化学式: C₉₆H₁₃₈N₈S₈Se₄
• 分子量: 1976.57
• InChiKey: UEPUVJMXOUKSPV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  33.02
• 重原子数：
  116
• 可旋转键数：
  56
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  311
• 氢给体数：
  2
• 氢受体数：
  14

反应信息

• 作为产物：
  描述：

  1,4,8,11,15,18,22,25-octaoctyl-2,3;9,10;16,17;23,24-tetrakis(o-xylylenedithio)phthalocyanine 在 氨 、 lithium 、 selenium 、 氯化铵 、 sodium tetrahydroborate 、 potassium carbonate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 21.0h， 以27%的产率得到5,11,17,23,29,35,41,47-Octaoctyl-7,9,19,21,31,33,43,45-octathia-8,20,32,44-tetraselena-2,14,26,38,49,50,51,52-octazatridecacyclo[37.9.1.13,13.115,25.127,37.04,12.06,10.016,24.018,22.028,36.030,34.040,48.042,46]dopentaconta-1,3,5,10,12,14,16,18(22),23,25(51),26,28,30(34),35,37(50),39(49),40,42(46),47-nonadecaene
  参考文献：
  名称：

  Preparation and Electrochemical and Optical Properties of Tetrakis(dithiaselenolo)phthalocyanine

  摘要：

  Four o-xylylene groups of phthalocyanine (2) were removed by Birch reduction and the generated octathiolate anions were then reacted with Se to give tetrakis(dithiaselenolo)phthalocyanine (3). The dication generated from 3 in CHCl(3)/TFA was determined with UV-vis and NMR spectroscopy.

  DOI：

  10.3987/com-08-s(d)27