3-[5-[N,N-bis(4-hexyloxyphenylamino)phenyl]-3,3'-diphenylsilylene-2,2'-bithiophene-5'-yl]-2-cyanoacrylic acid | 1235485-19-4

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-[5-[N,N-bis(4-hexyloxyphenylamino)phenyl]-3,3'-diphenylsilylene-2,2'-bithiophene-5'-yl]-2-cyanoacrylic acid
• 英文别名: TP6CADTS；2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-diphenyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
• CAS: 1235485-19-4
• 化学式: C₅₄H₅₂N₂O₄S₂Si
• 分子量: 885.235
• InChiKey: PTAINKNOJFYZTF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.21
• 重原子数：
  63
• 可旋转键数：
  20
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  139
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  5-[N,N-bis(4-hexyloxyphenylamino)phenyl]-5'-formyl-3,3'-diphenylsilylene-2,2'-bithiophene 、 氰乙酸 在 ammonium acetate 作用下， 以 溶剂黄146 为溶剂， 反应 12.0h， 以86%的产率得到3-[5-[N,N-bis(4-hexyloxyphenylamino)phenyl]-3,3'-diphenylsilylene-2,2'-bithiophene-5'-yl]-2-cyanoacrylic acid
  参考文献：
  名称：

  Organic Dyes Containing Coplanar Diphenyl-Substituted Dithienosilole Core for Efficient Dye-Sensitized Solar Cells

  摘要：

  Two new organic dyes adopting coplanar diphenyl-substituted dithienosilole as the central linkage have been synthesized, characterized, and used as the sensitizers for dye-sensitized solar cells (DSSCs). The best DSSC exhibited a high power conversion efficiency up to 7.6% (TP6CADTS) under AM 1.5G irradiation, reaching similar to 96% of the ruthenium dye N719-based reference cell under the same conditions.

  DOI：

  10.1021/jo100762t