5-ethynyl-5'-(trimethylsilylethynyl)-3,3'-dihexyl-2,2'-bithiophene | 748158-19-2

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 5-ethynyl-5'-(trimethylsilylethynyl)-3,3'-dihexyl-2,2'-bithiophene
• 英文别名: 2-[5-(5-ethynyl-3-hexylthiophen-2-yl)-4-hexylthiophen-2-yl]ethynyl-trimethylsilane
• CAS: 748158-19-2
• 化学式: C₂₇H₃₈S₂Si
• 分子量: 454.816
• InChiKey: IHTBJFZUPKPPEO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.93
• 重原子数：
  30.0
• 可旋转键数：
  11.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  5-ethynyl-2,3,7,8,12,13,17,18-octaethylporphyrinatonickel(II) 、 5-ethynyl-5'-(trimethylsilylethynyl)-3,3'-dihexyl-2,2'-bithiophene 在 吡啶 、 copper diacetate 作用下， 反应 24.0h， 以7%的产率得到5-(trimethylsilylethynyl)-5'-{4-[2,3,7,8,12,13,17,18-octaethylporphyrinatonickel(II)-5-yl]-1,3-butadiynyl}-3,3'-dihexyl-2,2'-bithiophene
  参考文献：
  名称：

  Syntheses and electronic properties of the nickel and palladium complexes of the octaethylporphyrin(M1)–(dihexylbithiophene) n –octaethylporphyrin(M2) system [OEP(M1)–(DHBTh) n –OEP(M2)] connected with the diacetylene linkage. A methodology for molecular design of the particular electronic structure

  摘要：

  The palladium complexes of highly extended pi-electronic conjugation system, octaethyl porphyrin (Pd)-(dihexylbithiophene)(n)-octaethylporphyrin(Pd) [OEP(Pd)-(DHBTh)(n)-OEP(Pd), n=1-6], were synthesized, in which all the chromophores are connected with diacetylene linkage. The unsymmetrical derivatives of OEP(Ni)-DHBTh-OEP(Pd) were also successfully synthesized. Electronic properties of these symmetrical and unsymmetrical complexes were conclusively described, as compared with those of OEP(Ni)(DHBTh)(n)-OEP(Ni). Based on the structure elements, a methodical guiding principle for molecular design of the particular electronic structure will be proposed. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2004.04.064
• 作为产物：
  描述：

  5,5'-二溴-3,3'-二己基-2,2'-并噻吩 在 bis-triphenylphosphine-palladium(II) chloride copper(l) iodide 、 potassium carbonate 、 二异丙胺 作用下， 以 甲醇 、 正己烷 为溶剂， 反应 3.0h， 生成 5-ethynyl-5'-(trimethylsilylethynyl)-3,3'-dihexyl-2,2'-bithiophene
  参考文献：
  名称：

  Syntheses and electronic properties of the nickel and palladium complexes of the octaethylporphyrin(M1)–(dihexylbithiophene) n –octaethylporphyrin(M2) system [OEP(M1)–(DHBTh) n –OEP(M2)] connected with the diacetylene linkage. A methodology for molecular design of the particular electronic structure

  摘要：

  The palladium complexes of highly extended pi-electronic conjugation system, octaethyl porphyrin (Pd)-(dihexylbithiophene)(n)-octaethylporphyrin(Pd) [OEP(Pd)-(DHBTh)(n)-OEP(Pd), n=1-6], were synthesized, in which all the chromophores are connected with diacetylene linkage. The unsymmetrical derivatives of OEP(Ni)-DHBTh-OEP(Pd) were also successfully synthesized. Electronic properties of these symmetrical and unsymmetrical complexes were conclusively described, as compared with those of OEP(Ni)(DHBTh)(n)-OEP(Ni). Based on the structure elements, a methodical guiding principle for molecular design of the particular electronic structure will be proposed. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2004.04.064