11-(4-Hexylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene | 1155200-37-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 11-(4-Hexylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
• 英文别名: 11-(4-hexylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
• CAS: 1155200-37-5
• 化学式: C₂₈H₂₅NS₂
• 分子量: 439.645
• InChiKey: VYIZUCRQEABJPK-UHFFFAOYSA-N

物化性质

• 沸点：
  620.2±55.0 °C(predicted)
• 密度：
  1.25±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  10.2
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  61.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  4-己基苯胺 、 3,3'-二溴-2,2'-双苯并[B]噻吩 在 tris-(dibenzylideneacetone)dipalladium(0) 、 sodium t-butanolate 、 tri tert-butylphosphoniumtetrafluoroborate 作用下， 以 甲苯 为溶剂， 以55%的产率得到11-(4-Hexylphenyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
  参考文献：
  名称：

  Synthesis and Properties of Symmetric and Unsymmetric Dibenzothienopyrroles

  摘要：

  Symmetrical and unsymmetrical heteroacenes containing thiophene and pyrrole rings were synthesized. The unsymmetrical heteroacene was synthesized In two steps involving an unexpected palladium catalyzed amination of alkyl or aryl amines with benzo[b]thiophene followed by a copper catalyzed coupling. The symmetrical heteroacene was obtained by a palladium catalyzed amination reaction and also by a copper catalyzed amidation reaction. The crystal structure, photophysical and electrochemical properties of symmetrical and unsymmetrical heteroacenes are described.

  DOI：

  10.1021/ol901133m

文献信息

• Synthesis and Properties of Symmetric and Unsymmetric Dibenzothienopyrroles
  作者：Ganapathy Balaji、Suresh Valiyaveettil

  DOI：10.1021/ol901133m

  日期：2009.8.6

  Symmetrical and unsymmetrical heteroacenes containing thiophene and pyrrole rings were synthesized. The unsymmetrical heteroacene was synthesized In two steps involving an unexpected palladium catalyzed amination of alkyl or aryl amines with benzo[b]thiophene followed by a copper catalyzed coupling. The symmetrical heteroacene was obtained by a palladium catalyzed amination reaction and also by a copper catalyzed amidation reaction. The crystal structure, photophysical and electrochemical properties of symmetrical and unsymmetrical heteroacenes are described.