2-[4,5-Bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole | 1239449-02-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 2-[4,5-Bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole
• CAS: 1239449-02-5
• 化学式: C₂₆H₃₃NS₆
• 分子量: 551.951
• InChiKey: YXXHQPHZGOROKW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.4
• 重原子数：
  33
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  157
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  碘苯 、 2-[4,5-bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5H-[1,3]dithiolo[4,5-c]pyrrole 在 potassium phosphate 、 copper(l) iodide 、 trans-1,2-Diaminocyclohexane 作用下， 以 1,4-二氧六环 为溶剂， 反应 24.0h， 以82%的产率得到2-[4,5-Bis(hexylsulfanyl)-1,3-dithiol-2-ylidene]-5-phenyl-[1,3]dithiolo[4,5-c]pyrrole
  参考文献：
  名称：

  Boron-Containing Monopyrrolo-Annelated Tetra thiafulvalene Compounds: Synthesis and Absorption Spectral/Electrochemical Responsiveness toward Fluoride Ion

  摘要：

  Two new boron-based conjugated compounds 1 and 2 containing one and three monopyrrolo-annelated tetrathiafulvalene (TTF) unit(s) were synthesized and characterized. They exhibit typical ICT absorptions which can be modulated after addition of fluoride ion. In addition, the oxidation potentials of 1 and 2 are shifted to low potential region in the presence of fluoride ion. Such absorption spectral and electrochemical responsiveness of 1 and 2 toward fluoride ion is due to the binding of the boron units with fluoride ion.

  DOI：

  10.1021/jo1007306