2,2'-[1-(4-octylphenyl)-1H-pyrrole-2,5-diyl]bisbenzoic acid | 1225556-05-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 2,2'-[1-(4-octylphenyl)-1H-pyrrole-2,5-diyl]bisbenzoic acid
• CAS: 1225556-05-7
• 化学式: C₃₂H₃₃NO₄
• 分子量: 495.618
• InChiKey: HLYZNVCHEBNLHQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.11
• 重原子数：
  37.0
• 可旋转键数：
  12.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  79.53
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  2,2'-[1-(4-octylphenyl)-1H-pyrrole-2,5-diyl]bisbenzoic acid 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 苯 为溶剂， 生成
  参考文献：
  名称：

  Pyrrole-cored push–pull single chromophore

  摘要：

  We report a straightforward synthesis toward pyrrole-cored push-pull single chromophore in which the electron-donating (D) units are pyrrole groups and electron-withdrawing (A) moieties are diketone groups. Optical and electrochemical properties of the novel pyrrole-based building block embedding carbonyl functionalities were studied in detail. On the redox behaviors, this resulting material not only possesses low-lying LUMO but also displays high-lying HOMO with fully reversible p-and n-doping, which can establish it as a good candidate for use as electron/hole-transporting material in optical and electro-optical applications. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.02.029
• 作为产物：
  描述：

  2,2'-[1-(4-octylphenyl)-1H-pyrrole-2,5-diyl]bisbenzoic acid dimethyl ester 在 甲醇 、 potassium hydroxide 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 15.0h， 以85%的产率得到2,2'-[1-(4-octylphenyl)-1H-pyrrole-2,5-diyl]bisbenzoic acid
  参考文献：
  名称：

  Pyrrole-cored push–pull single chromophore

  摘要：

  We report a straightforward synthesis toward pyrrole-cored push-pull single chromophore in which the electron-donating (D) units are pyrrole groups and electron-withdrawing (A) moieties are diketone groups. Optical and electrochemical properties of the novel pyrrole-based building block embedding carbonyl functionalities were studied in detail. On the redox behaviors, this resulting material not only possesses low-lying LUMO but also displays high-lying HOMO with fully reversible p-and n-doping, which can establish it as a good candidate for use as electron/hole-transporting material in optical and electro-optical applications. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.02.029