copper;2-[6-[6-(2,2-diphenyl-2-sulfidoethyl)pyridin-2-yl]pyridin-2-yl]-1,1-diphenylethanethiolate | 1361405-40-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: copper;2-[6-[6-(2,2-diphenyl-2-sulfidoethyl)pyridin-2-yl]pyridin-2-yl]-1,1-diphenylethanethiolate
• CAS: 1361405-40-4
• 化学式: C₃₈H₃₀CuN₂S₂
• 分子量: 642.348
• InChiKey: FIPCSZRGFKZRKL-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  8.21
• 重原子数：
  43
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  27.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  copper;2-[6-[6-(2,2-diphenyl-2-sulfidoethyl)pyridin-2-yl]pyridin-2-yl]-1,1-diphenylethanethiolate 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  A copper thiolate centre for electron transfer: mononuclear vs. dinuclear complexes

  摘要：

  We have structurally and spectroscopically investigated a rare example of a mononuclear aliphatic dithiolate CuII complex characterized by a reversible CuII/CuI redox couple. By DFT, we have shown that this system has a lower reorganization energy than its previously described bis(μ-thiolato) dicopper parent complex, which reversibly cycles between the Cu1.5Cu1.5 and CuICuI redox states.

  DOI：

  10.1039/c2dt12355j
• 作为产物：
  描述：

  、 copper dichloride 以 四氢呋喃 为溶剂， 生成 copper;2-[6-[6-(2,2-diphenyl-2-sulfidoethyl)pyridin-2-yl]pyridin-2-yl]-1,1-diphenylethanethiolate
  参考文献：
  名称：

  A copper thiolate centre for electron transfer: mononuclear vs. dinuclear complexes

  摘要：

  We have structurally and spectroscopically investigated a rare example of a mononuclear aliphatic dithiolate CuII complex characterized by a reversible CuII/CuI redox couple. By DFT, we have shown that this system has a lower reorganization energy than its previously described bis(μ-thiolato) dicopper parent complex, which reversibly cycles between the Cu1.5Cu1.5 and CuICuI redox states.

  DOI：

  10.1039/c2dt12355j