(2Z,2'Z)-3,3'-(4,4'-(hexylazanediyl)bis(4,1-phenylene))bis(2-(4'-formylbiphenyl-4-yl)acrylonitrile) | 1376231-81-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: (2Z,2'Z)-3,3'-(4,4'-(hexylazanediyl)bis(4,1-phenylene))bis(2-(4'-formylbiphenyl-4-yl)acrylonitrile)
• 英文别名: (Z)-3-[4-[4-[(Z)-2-cyano-2-[4-(4-formylphenyl)phenyl]ethenyl]-N-hexylanilino]phenyl]-2-[4-(4-formylphenyl)phenyl]prop-2-enenitrile
• CAS: 1376231-81-0
• 化学式: C₅₀H₄₁N₃O₂
• 分子量: 715.894
• InChiKey: UNFZUJWGPYXMKW-HFGRWUSXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.7
• 重原子数：
  55
• 可旋转键数：
  15
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  85
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-羧甲基绕丹宁 、 (2Z,2'Z)-3,3'-(4,4'-(hexylazanediyl)bis(4,1-phenylene))bis(2-(4'-formylbiphenyl-4-yl)acrylonitrile) 在 ammonium acetate 、 溶剂黄146 作用下， 以44%的产率得到2-[(5E)-5-[[4-[4-[(Z)-2-[4-[4-[(Z)-2-[4-[4-[(E)-[3-(carboxymethyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenyl]phenyl]-2-cyanoethenyl]-N-hexylanilino]phenyl]-1-cyanoethenyl]phenyl]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
  参考文献：
  名称：

  Synthesis of D-(π-A)2 organic chromophores for dye-sensitized solar cells

  摘要：

  New bi-anchoring donor-pi-acceptor (D-pi-A) metal-free organic dyes based on diphenylamine, carbazole as donor, cyano vinyl biphenyl as a pi-linker and cyanoacrylic acid, rhodanine-3-acetic acid as acceptor/anchor are synthesized, characterized and used for the dye-sensitized solar cell (DSSC) applications. Among the fabricated DSSCs, device based on the carbazole as donor, cyano vinyl biphenyl as a pi-linker and cyanoacrylic acid as acceptor exhibits a high power conversion efficiency of 2.37% with a short-circuit current density of 5.18 mAcm(-2), an open-circuit photo voltage of 0.766 V and a fill factor of 50.8% under AM1.5 illumination (85 mWcm(-2)) compared to other devices. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2012.02.016
• 作为产物：
  描述：

  4,4'-(hexylazanediyl)dibenzaldehyde 在 potassium tert-butylate 、 palladium diacetate 、 potassium carbonate 、 亚磷酸三对甲苯酯 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 (2Z,2'Z)-3,3'-(4,4'-(hexylazanediyl)bis(4,1-phenylene))bis(2-(4'-formylbiphenyl-4-yl)acrylonitrile)
  参考文献：
  名称：

  Synthesis of D-(π-A)2 organic chromophores for dye-sensitized solar cells

  摘要：

  New bi-anchoring donor-pi-acceptor (D-pi-A) metal-free organic dyes based on diphenylamine, carbazole as donor, cyano vinyl biphenyl as a pi-linker and cyanoacrylic acid, rhodanine-3-acetic acid as acceptor/anchor are synthesized, characterized and used for the dye-sensitized solar cell (DSSC) applications. Among the fabricated DSSCs, device based on the carbazole as donor, cyano vinyl biphenyl as a pi-linker and cyanoacrylic acid as acceptor exhibits a high power conversion efficiency of 2.37% with a short-circuit current density of 5.18 mAcm(-2), an open-circuit photo voltage of 0.766 V and a fill factor of 50.8% under AM1.5 illumination (85 mWcm(-2)) compared to other devices. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2012.02.016