7-(5-(bis(4-(hexyloxy)phenyl)amino)thiophen-2-yl)-4,5-bis(hexyloxy)benzo[1,2-b:4,3-b']dithiophene-2-carbaldehyde | 1393598-05-4

• 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: 7-(5-(bis(4-(hexyloxy)phenyl)amino)thiophen-2-yl)-4,5-bis(hexyloxy)benzo[1,2-b:4,3-b']dithiophene-2-carbaldehyde
• CAS: 1393598-05-4
• 化学式: C₅₁H₆₅NO₅S₃
• 分子量: 868.279
• InChiKey: ABHFTCCDQFLDSQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.96
• 重原子数：
  60.0
• 可旋转键数：
  29.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  57.23
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  7-(5-(bis(4-(hexyloxy)phenyl)amino)thiophen-2-yl)-4,5-bis(hexyloxy)benzo[1,2-b:4,3-b']dithiophene-2-carbaldehyde 、 氰乙酸 在 哌啶 、 盐酸 作用下， 以 氯仿 、 水 为溶剂， 反应 18.0h， 以58%的产率得到(E)-3-(7-(5-(bis(4-(hexyloxy)phenyl)amino)thiophen-2-yl)-4,5-bis(hexyloxy)benzo[1,2-b:4,3-b']dithiophen-2-yl)-2-cyanoacrylic acid
  参考文献：
  名称：

  Fine-tuning the Electronic Structure of Organic Dyes for Dye-Sensitized Solar Cells

  摘要：

  A series of metal-free organic dyes exploiting different combinations of (hetero)cyclic linkers (benzene, thiophene, and thiazole) and bridges (4H-cyclopenta[2,1-b:3,4-b']dithiophene (CPDT) and benzodithiophene (BDT)) as the central pi-spacers were synthesized and characterized. Among them, the sensitizer containing the thiophene and CPDT showed the most broad incident photon-to-current conversion efficiency spectra, resulting in a solar energy conversion efficiency (eta) of 6.6%.

  DOI：

  10.1021/ol301730c
• 作为产物：
  描述：

  N,N-bis(4-(hexyloxy)phenyl)thiophen-2-amine 在 四(三苯基膦)钯 、 正丁基锂 作用下， 以 四氢呋喃 、 正己烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 20.0h， 生成 7-(5-(bis(4-(hexyloxy)phenyl)amino)thiophen-2-yl)-4,5-bis(hexyloxy)benzo[1,2-b:4,3-b']dithiophene-2-carbaldehyde
  参考文献：
  名称：

  Fine-tuning the Electronic Structure of Organic Dyes for Dye-Sensitized Solar Cells

  摘要：

  A series of metal-free organic dyes exploiting different combinations of (hetero)cyclic linkers (benzene, thiophene, and thiazole) and bridges (4H-cyclopenta[2,1-b:3,4-b']dithiophene (CPDT) and benzodithiophene (BDT)) as the central pi-spacers were synthesized and characterized. Among them, the sensitizer containing the thiophene and CPDT showed the most broad incident photon-to-current conversion efficiency spectra, resulting in a solar energy conversion efficiency (eta) of 6.6%.

  DOI：

  10.1021/ol301730c