3-[2-(5-Bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[2-[3-[2-[4-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]phenyl]ethynyl]-2-methylthiophene | 874899-27-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: 3-[2-(5-Bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[2-[3-[2-[4-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]phenyl]ethynyl]-2-methylthiophene
• 英文别名: 3-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[2-[3-[2-[4-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]phenyl]ethynyl]-2-methylthiophene
• CAS: 874899-27-1
• 化学式: C₄₀H₂₀Br₂F₁₂S₄
• 分子量: 1016.65
• InChiKey: UVKUELHCBOLSTQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.1
• 重原子数：
  58
• 可旋转键数：
  8
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  113
• 氢给体数：
  0
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  3-[2-(5-Bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[2-[3-[2-[4-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]phenyl]ethynyl]-2-methylthiophene 在 氢氧化钾 、 copper(l) iodide 、 四(三苯基膦)钯 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 水 为溶剂， 反应 24.0h， 生成 3-[2-(5-Ethynyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[2-[3-[2-[4-[2-(5-ethynyl-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]phenyl]ethynyl]-2-methylthiophene
  参考文献：
  名称：

  Synthesis and photochromic reactivity of macromolecules incorporating four dithienylethene units

  摘要：

  Two macrocycles bearing four dithienylethene units were synthesized. Upon irradiation of the macrocycles 5 and 6 with ultraviolet light, only one or two photo-induced cyclization reaction occurs. Each isomers were isolated and analyzed by H-1 NMR spectrum. The quantum yield of 5 and 6 are 0.58 and 0.64, respectively. The high value is due to the presence of enforced antiparallel conformation in the macrocycles 5 and 6. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.09.099
• 作为产物：
  描述：

  1,3-二乙炔苯 、 2,4'-二溴-3',3',4',4',5',5'-六氟-2“,4-二甲基-[1,1':2',1”-三环戊烷]-1,1',1'',4,4''-五烯 在 copper(l) iodide 、 四(三苯基膦)钯 、 三乙胺 作用下， 反应 12.0h， 以53%的产率得到3-[2-(5-Bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-[2-[3-[2-[4-[2-(5-bromo-2-methylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]phenyl]ethynyl]-2-methylthiophene
  参考文献：
  名称：

  Synthesis and photochromic reactivity of macromolecules incorporating four dithienylethene units

  摘要：

  Two macrocycles bearing four dithienylethene units were synthesized. Upon irradiation of the macrocycles 5 and 6 with ultraviolet light, only one or two photo-induced cyclization reaction occurs. Each isomers were isolated and analyzed by H-1 NMR spectrum. The quantum yield of 5 and 6 are 0.58 and 0.64, respectively. The high value is due to the presence of enforced antiparallel conformation in the macrocycles 5 and 6. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.09.099