14,29-Bis(2-octyldodecyl)-3,25-dithia-10,14,18,29-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1,4,6,8,11,16,19,21,23,26,31-undecaene-13,15,28,30-tetrone | 1575822-24-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 14,29-Bis(2-octyldodecyl)-3,25-dithia-10,14,18,29-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1,4,6,8,11,16,19,21,23,26,31-undecaene-13,15,28,30-tetrone
• 英文别名: 14,29-bis(2-octyldodecyl)-3,25-dithia-10,14,18,29-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1,4,6,8,11,16,19,21,23,26,31-undecaene-13,15,28,30-tetrone
• CAS: 1575822-24-0
• 化学式: C₆₆H₉₂N₄O₄S₂
• 分子量: 1069.61
• InChiKey: YMUPYSICRXMFFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  23.8
• 重原子数：
  76
• 可旋转键数：
  36
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  149
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  4,5,9,10-四溴-2,7-二(2-辛基十二烷基)苯并[lmn][3,8]菲咯啉-1,3,6,8(2H,7H)-四酮 、 2-氨基苯硫醇 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以98%的产率得到14,29-Bis(2-octyldodecyl)-3,25-dithia-10,14,18,29-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1,4,6,8,11,16,19,21,23,26,31-undecaene-13,15,28,30-tetrone
  参考文献：
  名称：

  Heterohexacene Diimides: Anti- and Syn- Isomers and Quinonoid Forms

  摘要：

  A number of anti- and syn- isomers of heterocyclic hexacene diimides containing NH and O/S are synthesized. Two stable quinonoid diimides displaying low LUMO levels at less than -4.1 eV are obtained via oxidation of the anti- isomers. Reducing the isolated quinoidal molecules back to dihydro- forms offer pure anti- isomers.

  DOI：

  10.1021/ol500116z

文献信息

• Heterohexacene Diimides: <i>Anti-</i> and <i>Syn-</i> Isomers and Quinonoid Forms
  作者：Kang Cai、Jiajun Xie、Xiao Yang、Dahui Zhao

  DOI：10.1021/ol500116z

  日期：2014.4.4

  A number of anti- and syn- isomers of heterocyclic hexacene diimides containing NH and O/S are synthesized. Two stable quinonoid diimides displaying low LUMO levels at less than -4.1 eV are obtained via oxidation of the anti- isomers. Reducing the isolated quinoidal molecules back to dihydro- forms offer pure anti- isomers.