3-(4-(diphenylamino)phenyl)buta-1,3-diene-1,1,2,4,4-pentacarbonitrile | 1254173-59-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-(4-(diphenylamino)phenyl)buta-1,3-diene-1,1,2,4,4-pentacarbonitrile
• 英文别名: 3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,2,4,4-pentacarbonitrile
• CAS: 1254173-59-5
• 化学式: C₂₇H₁₄N₆
• 分子量: 422.448
• InChiKey: SAFQVVKQVLPSCW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  122
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-(4-(diphenylamino)phenyl)propiolonitrile 、 四氰基乙烯 以 二氯甲烷 为溶剂， 反应 48.0h， 以56%的产率得到3-(4-(diphenylamino)phenyl)buta-1,3-diene-1,1,2,4,4-pentacarbonitrile
  参考文献：
  名称：

  Synthesis, Crystal Structures, and Photophysical Properties of Triphenylamine-Based Multicyano Derivatives

  摘要：

  A new series of intramolecular charge transfer (ICT) molecules Were synthesized by attaching various strong electron-withdrawing groups to a triphenylamine backbone. Relationships between chemical structures and optoelectronic properties of these compounds were investigated with X-ray diffraction, cyclic voltammetry, absorption spectroscopy, and density functional theory calculations. It is shown that the compounds exhibit intensive ICT interactions leading to substantial extension of their absorption spectral response, which may be potentially used for efficient solar cells.

  DOI：

  10.1021/jo101456v

文献信息

• Synthesis, Crystal Structures, and Photophysical Properties of Triphenylamine-Based Multicyano Derivatives
  作者：Xianglin Tang、Weimin Liu、Jiasheng Wu、Chun-Sing Lee、Juanjuan You、Pengfei Wang

  DOI：10.1021/jo101456v

  日期：2010.11.5

  A new series of intramolecular charge transfer (ICT) molecules Were synthesized by attaching various strong electron-withdrawing groups to a triphenylamine backbone. Relationships between chemical structures and optoelectronic properties of these compounds were investigated with X-ray diffraction, cyclic voltammetry, absorption spectroscopy, and density functional theory calculations. It is shown that the compounds exhibit intensive ICT interactions leading to substantial extension of their absorption spectral response, which may be potentially used for efficient solar cells.