4,5-Bis(butylsulfanyl)-2-[4-[2-(3,4-dibutyl-5-ethynylthiophen-2-yl)ethynyl]-1,3-dithiol-2-ylidene]-1,3-dithiole | 1235983-13-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• 英文名称: 4,5-Bis(butylsulfanyl)-2-[4-[2-(3,4-dibutyl-5-ethynylthiophen-2-yl)ethynyl]-1,3-dithiol-2-ylidene]-1,3-dithiole
• 英文别名: 4,5-bis(butylsulfanyl)-2-[4-[2-(3,4-dibutyl-5-ethynylthiophen-2-yl)ethynyl]-1,3-dithiol-2-ylidene]-1,3-dithiole
• CAS: 1235983-13-7
• 化学式: C₃₀H₃₈S₇
• 分子量: 623.094
• InChiKey: PBLCSHKSJRUJAK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.3
• 重原子数：
  37
• 可旋转键数：
  17
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  180
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  4,5-Bis(butylsulfanyl)-2-[4-[2-(3,4-dibutyl-5-ethynylthiophen-2-yl)ethynyl]-1,3-dithiol-2-ylidene]-1,3-dithiole 、 4',5'-bis(butylthio)-4-iodotetrathiafulvalene 在 copper(l) iodide 、 四(三苯基膦)钯 、 三乙胺 作用下， 以 苯 为溶剂， 反应 6.0h， 以72%的产率得到2-[4-[2-[5-[2-[2-[4,5-Bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]-3,4-dibutylthiophen-2-yl]ethynyl]-1,3-dithiol-2-ylidene]-4,5-bis(butylsulfanyl)-1,3-dithiole
  参考文献：
  名称：

  Synthesis and Properties of Thienylene-Ethynylene-Tetrathiafulvalene Oligomers

  摘要：

  A series of thienylene-ethynylene-tetrathiafulvalene oligomers 1-6 have been synthesized by the Sonogashira reaction of iodo-tetrathiafulvalene derivatives with thienylethynes. The X-ray structure of 4,5-bis(2-thienylethynyl)tetrathiafulvalene (1b) revealed a planar structure of the molecule. The electronic spectra of neutral oligomers 1-6 suggest a partial intramolecular charge transfer between the TTF and thienylethyne units. The cyclic voltammetric measurements of 1-4 showed multi-redox processes.

  DOI：

  10.1080/10426501003773381
• 作为产物：
  描述：

  在 potassium carbonate 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 0.03h， 以70%的产率得到4,5-Bis(butylsulfanyl)-2-[4-[2-(3,4-dibutyl-5-ethynylthiophen-2-yl)ethynyl]-1,3-dithiol-2-ylidene]-1,3-dithiole
  参考文献：
  名称：

  Synthesis and Properties of Thienylene-Ethynylene-Tetrathiafulvalene Oligomers

  摘要：

  A series of thienylene-ethynylene-tetrathiafulvalene oligomers 1-6 have been synthesized by the Sonogashira reaction of iodo-tetrathiafulvalene derivatives with thienylethynes. The X-ray structure of 4,5-bis(2-thienylethynyl)tetrathiafulvalene (1b) revealed a planar structure of the molecule. The electronic spectra of neutral oligomers 1-6 suggest a partial intramolecular charge transfer between the TTF and thienylethyne units. The cyclic voltammetric measurements of 1-4 showed multi-redox processes.

  DOI：

  10.1080/10426501003773381