3,3'-bis(N-benzyl-2-benzimidazolyl)-2,2'-dipyridine | 1313380-62-9

• 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: 3,3'-bis(N-benzyl-2-benzimidazolyl)-2,2'-dipyridine
• 英文别名: 1-Benzyl-2-[2-[3-(1-benzylbenzimidazol-2-yl)pyridin-2-yl]pyridin-3-yl]benzimidazole
• CAS: 1313380-62-9
• 化学式: C₃₈H₂₈N₆
• 分子量: 568.681
• InChiKey: MZSSSWNLBWCHJX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7
• 重原子数：
  44
• 可旋转键数：
  7
• 环数：
  8.0
• 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：
  4

反应信息

• 作为反应物：
  描述：

  copper(II) choride dihydrate 、 3,3'-bis(N-benzyl-2-benzimidazolyl)-2,2'-dipyridine 、 N,N-二甲基甲酰胺 以 N,N-二甲基甲酰胺 为溶剂， 以75%的产率得到Cu(II)(3,3'-bis(N-benzyl-2-benzimidazolyl)-2,2'-bipyridine)Cl2*DMF
  参考文献：
  名称：

  The C–H⋯Cl2Cu(II) synthon in the structural direction and assembly of supramolecular complexes with the 3,3′-bis(2-benzimidazolyl)-2,2′-dipyridine ligand and its N-substituted derivatives

  摘要：

  Three new Cu(II) supramolecular complexes [Cu(L-1)Cl-2]center dot 2DMF (1), [Cu(L-2)Cl-2] (2) and [Cu(L-3)Cl-2]center dot DMF (3) (L-1 = 3,3'-bis(2-benzimidazolyl)-2,2'-dipyridine, L-2 = 3,3'-bis(N-ethyl-2-benzimidazolyl)-2,2'-dipyridine and L-3 = 3,3'-bis(N-benzyl-2-benzimidazolyl)-2,2'-dipyridine) have been prepared and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. X-ray structural analysis of L-1,L-2 center dot 3.5H(2)O and L-3 center dot H2O indicates that all three ligands adopt the trans conformation with the two benzimidazole fragments located on opposite sides of the dipyridyl backbone. While in complexes 1-3, all the ligands display the cis conformation and behave as bidentate chelating reagents to coordinate with Cu(II). The inorganic chloride ions always act as a reliable hydrogen bonded acceptor in these structures, and the resulting C-H center dot center dot center dot Cl2Cu supramolecular synthons play a significant role in the formation and stabilization of the structures. Moreover, additional non-covalent interactions, such as C-H center dot center dot center dot pi, are also identified to extend the discrete (0-D) or low-dimensional (1-D) motifs into high-dimensional architectures. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2009.05.078