5-bromo-2-[5-[5-[5-(5-bromo-3-octylthiophen-2-yl)thiophen-2-yl]pentyl]thiophen-2-yl]-3-octylthiophene | 681028-61-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• 英文名称: 5-bromo-2-[5-[5-[5-(5-bromo-3-octylthiophen-2-yl)thiophen-2-yl]pentyl]thiophen-2-yl]-3-octylthiophene
• CAS: 681028-61-5
• 化学式: C₃₇H₅₀Br₂S₄
• 分子量: 782.876
• InChiKey: CFCXFDNEIVKQPU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.7
• 重原子数：
  43
• 可旋转键数：
  22
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  113
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5''-tributylstannyl-5-methyl-3'-octyl-2,2':5',2''-terthiophene 、 5-bromo-2-[5-[5-[5-(5-bromo-3-octylthiophen-2-yl)thiophen-2-yl]pentyl]thiophen-2-yl]-3-octylthiophene 在 四(三苯基膦)钯 作用下， 以 xylene 为溶剂， 反应 18.0h， 以50%的产率得到2-(5-Methylthiophen-2-yl)-5-[5-[5-[5-[5-[5-[5-[5-[5-(5-methylthiophen-2-yl)-4-octylthiophen-2-yl]thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]pentyl]thiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]-3-octylthiophene
  参考文献：
  名称：

  α,ω-Bis(quinquethienyl)alkanes as a π-Dimer Model of Polythiophene

  摘要：

  [GRAPHICS]A series of the title dimeric quinquethiophenes linked with a di- to hexamethylene spacer was synthesized and examined as a pi-dimer model of polythiophene. Upon two-electron oxidation with iron(III) chloride in dichloromethane, they readily form intramolecular pi-dimer species, except for the dimethylene-linked dimer that cannot be bent into a pi-stacked structure.

  DOI：

  10.1021/ol0499396
• 作为产物：
  描述：

  2-Bromo-5-[5-(5-bromothiophen-2-yl)pentyl]thiophene 在 N-溴代丁二酰亚胺(NBS) 、 1,3-bis[(diphenylphosphino)propane]dichloronickel(II) 作用下， 以 乙醚 、 N,N-二甲基甲酰胺 为溶剂， 反应 23.0h， 生成 5-bromo-2-[5-[5-[5-(5-bromo-3-octylthiophen-2-yl)thiophen-2-yl]pentyl]thiophen-2-yl]-3-octylthiophene
  参考文献：
  名称：

  α,ω-Bis(quinquethienyl)alkanes as a π-Dimer Model of Polythiophene

  摘要：

  [GRAPHICS]A series of the title dimeric quinquethiophenes linked with a di- to hexamethylene spacer was synthesized and examined as a pi-dimer model of polythiophene. Upon two-electron oxidation with iron(III) chloride in dichloromethane, they readily form intramolecular pi-dimer species, except for the dimethylene-linked dimer that cannot be bent into a pi-stacked structure.

  DOI：

  10.1021/ol0499396