2-[4-[2-[2-[2-[2-[2-[2-[4,5-Bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-1,3-dithiol-2-ylidene]-4,5-bis(butylsulfanyl)-1,3-dithiole | 1147887-41-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-[4-[2-[2-[2-[2-[2-[2-[4,5-Bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-1,3-dithiol-2-ylidene]-4,5-bis(butylsulfanyl)-1,3-dithiole
• 英文别名: 2-[4-[2-[2-[2-[2-[2-[2-[4,5-bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-1,3-dithiol-2-ylidene]-4,5-bis(butylsulfanyl)-1,3-dithiole
• CAS: 1147887-41-9
• 化学式: C₄₆H₄₆S₁₂
• 分子量: 983.663
• InChiKey: ASYQFDMFTDDKNI-UHFFFAOYSA-N

物化性质

• 沸点：
  862.7±65.0 °C(predicted)
• 密度：
  1.41±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  17.1
• 重原子数：
  58
• 可旋转键数：
  22
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  304
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  双(2-乙炔基苯基)乙炔 、 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， 以73%的产率得到2-[4-[2-[2-[2-[2-[2-[2-[4,5-Bis(butylsulfanyl)-1,3-dithiol-2-ylidene]-1,3-dithiol-4-yl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-1,3-dithiol-2-ylidene]-4,5-bis(butylsulfanyl)-1,3-dithiole
  参考文献：
  名称：

  Synthesis and Electrochromic Properties of Bis(2-tetrathiafulvalenylethynylphenyl)ethynes

  摘要：

  Bis(2-tetrathiafulvalenylethynylphenyl)ethynes 1a and 1b have been synthesized by the Sonogashira coupling reaction of 4-iodotetrathiafulvalenes with bis(2-ethynylphenyl)ethyne. The dimeric TTFs 1a and 1b form an open-chain anti conformation in the neutral and tetracation states, whereas la and 1b form a helical syn conformation in the mono- and dication states owing to their face-to-face interaction between the two TTF units. Such conformational changes lead to unique electrochromic and on-off switching properties of 1a and 1b in UV-vis-NIR spectra.

  DOI：

  10.3987/com-08-s(f)106

文献信息

• Synthesis and Electrochromic Properties of Bis(2-tetrathiafulvalenylethynylphenyl)ethynes
  作者：Masahiko Iyoda、Masashi Hasegawa、Yusuke Kobayashi、Kenji Hara、Hideo Enozawa

  DOI：10.3987/com-08-s(f)106

  日期：——

  Bis(2-tetrathiafulvalenylethynylphenyl)ethynes 1a and 1b have been synthesized by the Sonogashira coupling reaction of 4-iodotetrathiafulvalenes with bis(2-ethynylphenyl)ethyne. The dimeric TTFs 1a and 1b form an open-chain anti conformation in the neutral and tetracation states, whereas la and 1b form a helical syn conformation in the mono- and dication states owing to their face-to-face interaction between the two TTF units. Such conformational changes lead to unique electrochromic and on-off switching properties of 1a and 1b in UV-vis-NIR spectra.