(2E,2'E)-3,3'-(5,5'-(1E,1'E)-2,2'-(4,4'-(hexylazanediyl)bis(4,1-phenylene))bis(1-cyanoethene-2,1-diyl)bis(thiophene-5,2-diyl))bis(2-cyanoacrylic acid) | 1427737-32-3

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: (2E,2'E)-3,3'-(5,5'-(1E,1'E)-2,2'-(4,4'-(hexylazanediyl)bis(4,1-phenylene))bis(1-cyanoethene-2,1-diyl)bis(thiophene-5,2-diyl))bis(2-cyanoacrylic acid)
• 英文别名: (E)-3-[5-[(E)-2-[4-[4-[(E)-2-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]-2-cyanoethenyl]-N-hexylanilino]phenyl]-1-cyanoethenyl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
• CAS: 1427737-32-3
• 化学式: C₄₀H₃₁N₅O₄S₂
• 分子量: 709.849
• InChiKey: SUJPPQDOABFDPF-HTNNXBMUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.8
• 重原子数：
  51
• 可旋转键数：
  15
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  230
• 氢给体数：
  2
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  4,4'-(hexylazanediyl)dibenzaldehyde 在 哌啶 、 potassium tert-butylate 、 三氯氧磷 作用下， 以 甲醇 、 氯仿 为溶剂， 反应 29.0h， 生成 (2E,2'E)-3,3'-(5,5'-(1E,1'E)-2,2'-(4,4'-(hexylazanediyl)bis(4,1-phenylene))bis(1-cyanoethene-2,1-diyl)bis(thiophene-5,2-diyl))bis(2-cyanoacrylic acid)
  参考文献：
  名称：

  Synthesis of bianchored metal free organic dyes for dye sensitized solar cells

  摘要：

  Two bianchored metal free organic dyes (Car-th-CN and Dpa-th-CN) were designed and synthesized for DSSC application, in which carbazole or diphenylamine moieties were used as the donor, cyano vinyl thiophene unit as the pi-bridge and cyanoacrylic acid group as the electron acceptor. The structures of the synthesized dyes were confirmed by NMR, HR-Mass and elemental analysis. The optical, electrochemical, theoretical and photovoltaic properties of the synthesized dyes were investigated. Fabricated photovoltaic devices based on carbazole unit as a donor (Car-th-CN) showed a maximum current conversion efficiency of 4.04% under AM 1.5 illumination (85 mW cm(-2)) and monochromatic incident photon to current efficiency (IPCE) of 38.1%. The reason for the higher efficiency of Car-th-CN is due to the planar nature of carbazole moiety and hence increases the capability of adsorbed dye amount and electron lifetime in TiO2 surface. (c) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2013.01.014