N-benzyl-2,5-bis(2-thienyl)pyrrole

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: N-benzyl-2,5-bis(2-thienyl)pyrrole
• 英文别名: 1-benzyl-2,5-di(2-thienyl)-1H-1-pyrrole；1-Benzyl-2,5-di(thiophene-2-yl)-1h-pyrrole；1-benzyl-2,5-dithiophen-2-ylpyrrole
• 化学式: C₁₉H₁₅NS₂
• 分子量: 321.467
• InChiKey: QENUMWKDOZMQNT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  61.4
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  1,4-双(2-噻吩基)-1,4-丁二酮 、 苄胺 以 溶剂黄146 、 甲苯 为溶剂， 以88%的产率得到N-benzyl-2,5-bis(2-thienyl)pyrrole
  参考文献：
  名称：

  N-Benzyl-2,5-bis(2-thienyl)pyrrole

  摘要：

  The solid-state structure of the title compound, C19H15NS2, is unusual among substituted thiophene/pyrrole derivatives in that the molecular packing is dominated by pi-pi interactions between the benzyl substituents. This may be due to the large torsion angles observed between adjacent heterocycles. Torsion angles between adjacent rings in polypyrrole and polythiophene conducting polymers are related to conjugation length and the conductivity properties of the polymer materials. The title compound crystallizes in space group P2(1)/c with two molecules in the asymmetric unit, both of which exhibit disorder in one of their thiophene rings.

  DOI：

  10.1107/s0108270103029639