4,4'-bis[2-(3,4-dibutyl-2-thienyl)ethynyl]biphenyl | 851984-10-6

• 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: 4,4'-bis[2-(3,4-dibutyl-2-thienyl)ethynyl]biphenyl
• 英文别名: 4,4'-Bis[2-(3,4-dibutyl-2-thienylethynyl)]biphenyl；3,4-dibutyl-2-[2-[4-[4-[2-(3,4-dibutylthiophen-2-yl)ethynyl]phenyl]phenyl]ethynyl]thiophene
• CAS: 851984-10-6
• 化学式: C₄₀H₄₆S₂
• 分子量: 590.937
• InChiKey: VMWUKKAHSSGDTM-UHFFFAOYSA-N

物化性质

• 熔点：
  67 °C
• 沸点：
  705.7±60.0 °C(Predicted)
• 密度：
  1.10±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  14.5
• 重原子数：
  42
• 可旋转键数：
  17
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  56.5
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4,4'-bis[2-(3,4-dibutyl-2-thienyl)ethynyl]biphenyl 、 乙酰氯 在 正丁基锂 、 sulfur 作用下， 以 四氢呋喃 为溶剂， 反应 0.5h， 以21%的产率得到S-[5-[2-[4-[4-[2-(5-acetylsulfanyl-3,4-dibutylthiophen-2-yl)ethynyl]phenyl]phenyl]ethynyl]-3,4-dibutylthiophen-2-yl] ethanethioate
  参考文献：
  名称：

  Syntheses, optical and electrochemical properties of 4,4′-bis-[2-(3,4-dibutyl-2-thienylethynyl)]biphenyl and its oligomers

  摘要：

  New pi-conjugated oligomers (1-3) combined of thiophene rings, C C units, and phenylene rings were synthesized. The monomer (1) was synthesized by Sonogashira cross-coupling reaction. Lithiation and oxidation of the monomer led to the formation of dimer (2) and trimer (3). Optical and electrochemical properties of compounds 1-3 were studied. The oligomers with thioacetyl moieties were synthesized for self-assembly. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.01.133
• 作为产物：
  描述：

  4,4-二碘联苯 在 copper(l) iodide 、 四(三苯基膦)钯 、 potassium carbonate 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 乙醚 为溶剂， 反应 6.0h， 生成 4,4'-bis[2-(3,4-dibutyl-2-thienyl)ethynyl]biphenyl
  参考文献：
  名称：

  Syntheses, optical and electrochemical properties of 4,4′-bis-[2-(3,4-dibutyl-2-thienylethynyl)]biphenyl and its oligomers

  摘要：

  New pi-conjugated oligomers (1-3) combined of thiophene rings, C C units, and phenylene rings were synthesized. The monomer (1) was synthesized by Sonogashira cross-coupling reaction. Lithiation and oxidation of the monomer led to the formation of dimer (2) and trimer (3). Optical and electrochemical properties of compounds 1-3 were studied. The oligomers with thioacetyl moieties were synthesized for self-assembly. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2005.01.133