(1,10-dimethyl-5,6-dihydrodiimidazo[1,2-a:2',1'-c]pyrazine-1,10-diium)CuI3 | 1392402-50-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (1,10-dimethyl-5,6-dihydrodiimidazo[1,2-a:2',1'-c]pyrazine-1,10-diium)CuI3
• CAS: 1392402-50-4
• 化学式: C₁₀H₁₄N₄*CuI₃
• 分子量: 634.507
• InChiKey: RBKJLKRCLIFHHM-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -9.37
• 重原子数：
  18.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  17.62
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  copper(l) iodide 、 1,1'-dimethyl-3,3'-ethylenediimidazolium dibromide 、 potassium iodide 以 甲醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 以65%的产率得到(1,10-dimethyl-5,6-dihydrodiimidazo[1,2-a:2',1'-c]pyrazine-1,10-diium)CuI3
  参考文献：
  名称：

  C-C Oxidative Coupling Reaction of Ethylene-Bridged Azoles via Double C-H Activation With the Catalyst CuX (X = I, Br)

  摘要：

  Two novel supramolecules [(CuBr3)(L)] (1) and [(CuI3)(L)] (2) (L = 1, 10-dimethyl-5,6-dihydrodiimidazo[1,2-a:2',1'-c]pyrazine-1, 10-diium) were successfully prepared with the bis(imidazolium) salt (1, 1'-dimethyl-3,3'-ethylenediimidazolium dibromide, M2) as a positive template. Molecular structures of supramolecules 1 and 2 were confirmed by IR spectrum and X-ray single-crystal analysis. To our surprise, the organic parts in the two supramolecules have changed to form a six-membered ring via C-C coupling reaction. According to the literatures and the observations in our reactions, a possible mechanism was proposed.

  DOI：

  10.1080/15533174.2011.652273