1-ferrocenylmethyl-2-(3,4-dimethoxyphenyl)-1H-benzimidazole | 403707-03-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-ferrocenylmethyl-2-(3,4-dimethoxyphenyl)-1H-benzimidazole
• 英文别名: cyclopenta-1,3-diene;1-(cyclopenta-1,3-dien-1-ylmethyl)-2-(3,4-dimethoxyphenyl)benzimidazole;iron(2+)
• CAS: 403707-03-9
• 化学式: C₂₆H₂₄FeN₂O₂
• 分子量: 452.336
• InChiKey: FTJTXSGKIGXDLK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.89
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  36.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  N,N,N-(ferrocenylmethyl)trimethylammonium iodide 、 2-(3,4-二甲氧基苯基)-1H-苯并咪唑 在 K₂CO₃ 作用下， 以 乙腈 为溶剂， 以38%的产率得到1-ferrocenylmethyl-2-(3,4-dimethoxyphenyl)-1H-benzimidazole
  参考文献：
  名称：

  Intermolecular interactions in two (ferrocenylmethyl)benzimidazoles incorporating the 4-MeOC₆H₄and 3,4-(MeO)₂C₆H₃groups: analysis of MeO—C—C distortions from ideal 120° geometry

  摘要：

  The title compounds, 1-ferrocenylmethyl-2-(4-methoxyphenyl)-1H-benzimidazole, [Fe(C5H5)(C20H17N2O)], (I), and 2-(3,4-dimethoxyphenyl)-1-ferrocenylmethyl-1H-benzimidazole, [Fe(C5H5)(C21H19N2O2)], (II), are model electroactive compounds for anion sensor and antimalarial applications. Distortions from the ideal 120 degrees angle about the MeO-C-C groups are evident, with angles of 115.1 (2) and 125.0 (2)degrees in (I), and 115.9 (2) and 124.6 (2)degrees, and 115.7 (2) and 125.1 (2)degrees in (II). The main intermolecular hydrogen bonds in (I) comprise C-H . . .N and C-H . . . pi (C5H5) interactions, while in (II), only weak C-H . . . pi (imidazole) and C-H . . . pi (arene) interactions are present.

  DOI：

  10.1107/s0108270101015591