2-cyano-3-{6-{4-[N,N-bis(4-methylphenyl)amino]phenyl}-4H-cyclopenta[2,1-b:3,4-b']dithiophen-4-one-2-yl}acrylic acid | 1376711-85-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2-cyano-3-{6-{4-[N,N-bis(4-methylphenyl)amino]phenyl}-4H-cyclopenta[2,1-b:3,4-b']dithiophen-4-one-2-yl}acrylic acid
• 英文别名: 2-cyano-3-[10-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-7-oxo-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
• CAS: 1376711-85-1
• 化学式: C₃₃H₂₂N₂O₃S₂
• 分子量: 558.681
• InChiKey: SCCPDBTWPJXYJI-UHFFFAOYSA-N

物化性质

• 沸点：
  817.2±65.0 °C(Predicted)
• 密度：
  1.403±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  40
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  138
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4H-环戊并[2,1-B:3,4-B']二噻吩-4-酮 在 哌啶 、 N-溴代丁二酰亚胺(NBS) 、 四(三苯基膦)钯 、 三氯氧磷 作用下， 以 氯仿 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 54.0h， 生成 2-cyano-3-{6-{4-[N,N-bis(4-methylphenyl)amino]phenyl}-4H-cyclopenta[2,1-b:3,4-b']dithiophen-4-one-2-yl}acrylic acid
  参考文献：
  名称：

  Panchromatic donor–acceptor–acceptor sensitizers based on 4H-cyclopenta[2,1-b:3,4-b′]dithiophen-4-one as a strong acceptor for dye-sensitized solar cells

  摘要：

  Three new donor-acceptor-acceptor near-infrared organic dyes based on 4H-cyclopenta[2,1-b:3,4-b'] dithiophen-4-one as an additional acceptor were developed and used in dye-sensitized solar cells. By virtue of the simple donor-acceptor-acceptor configuration and systematic tuning of the electron-donating ability of the donor moiety, the absorption spectrum of HIQ3 on TiO2 extended to 900 nm. Remarkably, DSCs sensitized with HIQ3 showed broad incident monochromatic photon-to-current conversion efficiency spectra across the entire visible range and extending into the near-infrared region as far as 1100 nm. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2012.03.002