5,5'-(4,4'-(1,4-phenylenebis(phenylazanediyl))bis(4,1-phenylene)) dithiophene-2-carbaldehyde | 1351283-75-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 5,5'-(4,4'-(1,4-phenylenebis(phenylazanediyl))bis(4,1-phenylene)) dithiophene-2-carbaldehyde
• 英文别名: 5,5'-(4,4'-(1,4-phenylenebis(phenylazanediyl))bis(4,1-phenylene))dithiophene-2-carbaldehyde
• CAS: 1351283-75-4
• 化学式: C₄₀H₂₈N₂O₂S₂
• 分子量: 632.807
• InChiKey: LFJHRSMJKIDFFP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.71
• 重原子数：
  46.0
• 可旋转键数：
  10.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  40.62
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  5,5'-(4,4'-(1,4-phenylenebis(phenylazanediyl))bis(4,1-phenylene)) dithiophene-2-carbaldehyde 在 ammonium acetate 、 溶剂黄146 、 三氟乙酸 作用下， 以 甲苯 为溶剂， 反应 1.0h， 生成 (2E,2'E)-3,3'-(5,5'-(4,4'-(1,4-phenylenebis(phenylazanediyl))bis(4,1-phenylene))bis(thiophene-5,2-diyl))bis(2-cyanoacrylic acid)
  参考文献：
  名称：

  Novel di-anchoring dye for DSSC by bridging of two mono anchoring dye molecules: A conformational approach to reduce aggregation

  摘要：

  Two mono anchoring dye molecules were bridged together to give a new di-anchoring bis-merocyanine dye which possessed a non-planar conformation on a TiO2 surface, a feature that impedes intermolecular aggregation of the dye in the adsorbed state. This dye also showed enhanced molar absorptivity and increased adsorption on TiO2. A dye sensitized solar cell based on the bis-merocyanine dye yielded enhanced power conversion efficiency of 6.1%. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2011.09.003
• 作为产物：
  描述：

  N,N'-二苯基-1,4-苯二胺 在 bis-triphenylphosphine-palladium(II) chloride 、 1,1'-双(二苯基膦)二茂铁 、 palladium diacetate 、 potassium carbonate 、 sodium t-butanolate 作用下， 以 甲醇 、 甲苯 为溶剂， 反应 8.2h， 生成 5,5'-(4,4'-(1,4-phenylenebis(phenylazanediyl))bis(4,1-phenylene)) dithiophene-2-carbaldehyde
  参考文献：
  名称：

  Novel di-anchoring dye for DSSC by bridging of two mono anchoring dye molecules: A conformational approach to reduce aggregation

  摘要：

  Two mono anchoring dye molecules were bridged together to give a new di-anchoring bis-merocyanine dye which possessed a non-planar conformation on a TiO2 surface, a feature that impedes intermolecular aggregation of the dye in the adsorbed state. This dye also showed enhanced molar absorptivity and increased adsorption on TiO2. A dye sensitized solar cell based on the bis-merocyanine dye yielded enhanced power conversion efficiency of 6.1%. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2011.09.003