(2E,2'E)-3,3'-(5,5"-bis(4,4'-(5-(bis(4-(hexyloxy)phenyl)amino)-1,3-phenylene)bis((4-(hexyloxy)phenyl)azanediyl)bis(4,1-phenylene))bis(2,2'-bithiophene-5,5'-diyl))bis(2-cyanoacrylic acid) | 1443509-53-2

• 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"-bis(4,4'-(5-(bis(4-(hexyloxy)phenyl)amino)-1,3-phenylene)bis((4-(hexyloxy)phenyl)azanediyl)bis(4,1-phenylene))bis(2,2'-bithiophene-5,5'-diyl))bis(2-cyanoacrylic acid)
• 英文别名: (E)-3-[5-[5-[4-(N-[3-[4-[5-[5-[(E)-2-carboxy-2-cyanoethenyl]thiophen-2-yl]thiophen-2-yl]-N-(4-hexoxyphenyl)anilino]-5-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-4-hexoxyanilino)phenyl]thiophen-2-yl]thiophen-2-yl]-2-cyanoprop-2-enoic acid
• CAS: 1443509-53-2
• 化学式: C₉₀H₉₁N₅O₈S₄
• 分子量: 1499.01
• InChiKey: GSQWWJVPIGNPHM-UEDLEQFUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  26.1
• 重原子数：
  107
• 可旋转键数：
  41
• 环数：
  11.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  282
• 氢给体数：
  2
• 氢受体数：
  17

反应信息

• 作为产物：
  描述：

  5,5"-bis(4,4'-(5-(bis(4-(hexyloxy)phenyl)amino)-1,3-phenylene)bis((4-(hexyloxy)phenyl)azanediyl)bis(4,1-phenylene))bis(2,2'-bithiophene-5-carbaldehyde) 、 氰乙酸 在 哌啶 作用下， 以 氯仿 、 乙腈 为溶剂， 反应 12.0h， 以78%的产率得到(2E,2'E)-3,3'-(5,5"-bis(4,4'-(5-(bis(4-(hexyloxy)phenyl)amino)-1,3-phenylene)bis((4-(hexyloxy)phenyl)azanediyl)bis(4,1-phenylene))bis(2,2'-bithiophene-5,5'-diyl))bis(2-cyanoacrylic acid)
  参考文献：
  名称：

  Dual-channel anchorable organic dye with triphenylamine-based core bridge unit for dye-sensitized solar cells

  摘要：

  Dual-channel (DC) anchorable organic dye based on an acceptor-pi-donor-core bridge donor-donor-pi-acceptor structural motif, was synthesized and used as sensitizer for dye sensitized solar cells (DSSCs). DC dye linked the two donors using a core bridge donor such as triphenylamine unit, which makes two channels maintaining a particular distance (>4 angstrom). The inter-planar DC5 exhibited dye aggregation and charge recombination due to strongly intermolecular pi-pi stacking between the channels of DC dyes adsorbed on the TiO2 surface. As a result, a solar cell based on DC5 with a hole conductor coadsorbent of HC-A1 showed better photovoltaic performance with a J(sc) of 8.90 mA cm(-2), a V-oc of 0.70 V, and an FF of 0.77, corresponding to an overall conversion efficiency (eta) of 4.80%. Published by Elsevier Ltd.

  DOI：

  10.1016/j.dyepig.2013.06.014