14-(4-Hexylphenyl)-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene | 1203585-42-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 14-(4-Hexylphenyl)-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene
• 英文别名: 14-(4-hexylphenyl)-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene
• CAS: 1203585-42-5
• 化学式: C₃₂H₂₇N₃S₂
• 分子量: 517.718
• InChiKey: JOLCZIPEHBDASM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.6
• 重原子数：
  37
• 可旋转键数：
  6
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  93
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  14-(4-Hexylphenyl)-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene 、 碘甲烷 在 sodium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.0h， 以56%的产率得到14-(4-Hexylphenyl)-11,17-dimethyl-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene
  参考文献：
  名称：

  Synthesis and Characterization of Unsymmetric Indolodithienopyrrole and Extended Diindolodithienopyrrole

  摘要：

  Indole-fused dithieno[3,2-b:2',3'-d]pyrrole-based unsymmetrical and extended heteroacenes were synthesized and characterized. Solid-state structures were examined using single-crystal X-ray diffraction to understand their packing behavior. The optical and electrochemical properties of these new heteroacenes are also described in detail.

  DOI：

  10.1021/ol902528b
• 作为产物：
  描述：

  C₃₂H₂₇N₃O₄S₂ 在 亚磷酸三乙酯 作用下， 以 邻二氯苯 为溶剂， 反应 24.0h， 以35%的产率得到14-(4-Hexylphenyl)-3,25-dithia-11,14,17-triazaheptacyclo[13.10.0.02,13.04,12.05,10.016,24.018,23]pentacosa-1(15),2(13),4(12),5,7,9,16(24),18,20,22-decaene
  参考文献：
  名称：

  Synthesis and Characterization of Unsymmetric Indolodithienopyrrole and Extended Diindolodithienopyrrole

  摘要：

  Indole-fused dithieno[3,2-b:2',3'-d]pyrrole-based unsymmetrical and extended heteroacenes were synthesized and characterized. Solid-state structures were examined using single-crystal X-ray diffraction to understand their packing behavior. The optical and electrochemical properties of these new heteroacenes are also described in detail.

  DOI：

  10.1021/ol902528b