5-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-(2-phenylethyl)(2-¹³C)-1H-imidazolium chloride

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-(2-phenylethyl)(2-¹³C)-1H-imidazolium chloride
• 英文别名: 5-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-(2-phenylethyl)(213C)imidazol-3-ium;chloride
• 化学式: C₃₀H₂₅ClFN₂*Cl
• 分子量: 504.435
• InChiKey: AEPGFYNDMPPXCP-MMNGSYLHSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.45
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  8.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  5-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-(2-phenylethyl)(2-¹³C)-1H-imidazolium chloride 以 二氯甲烷 为溶剂， 反应 39.0h， 生成 dichloro[bis[5-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-(2-phenylethyl)(2-¹³C)-1,3-dihydro-2H-imidazol-2-ylidene]]platinum(II)
  参考文献：
  名称：

  Synthesis of Highly Substituted 2-13C-Imidazolium Salts and Metal NHC ­Complexes for the Investigation of Electronic Unsymmetry by NMR

  摘要：

  Complexes of unsymmetrically substituted N-heterocyclic carbenes with NMR-active metals (Ag, Hg, Pt) with or without a C-13-label in the 2-position were synthesized by aldimine cross coupling and analyzed with respect to the scalar couplings between the metal center or C2 and the other ring atoms.

  DOI：

  10.1055/s-0033-1338496
• 作为产物：
  描述：

  N-(4-氯亚苄基)-4-甲基苯胺 在 盐酸 、 双(三甲基硅烷基)氨基钾 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 13.72h， 生成 5-(4-chlorophenyl)-4-(4-fluorophenyl)-1-(4-methylphenyl)-3-(2-phenylethyl)(2-¹³C)-1H-imidazolium chloride
  参考文献：
  名称：

  Synthesis of Highly Substituted 2-13C-Imidazolium Salts and Metal NHC ­Complexes for the Investigation of Electronic Unsymmetry by NMR

  摘要：

  Complexes of unsymmetrically substituted N-heterocyclic carbenes with NMR-active metals (Ag, Hg, Pt) with or without a C-13-label in the 2-position were synthesized by aldimine cross coupling and analyzed with respect to the scalar couplings between the metal center or C2 and the other ring atoms.

  DOI：

  10.1055/s-0033-1338496

文献信息

• Synthesis of Highly Substituted 2-13C-Imidazolium Salts and Metal NHC ­Complexes for the Investigation of Electronic Unsymmetry by NMR
  作者：Till Opatz、Jens Emsermann、Anthony Arduengo

  DOI：10.1055/s-0033-1338496

  日期：——

  Complexes of unsymmetrically substituted N-heterocyclic carbenes with NMR-active metals (Ag, Hg, Pt) with or without a C-13-label in the 2-position were synthesized by aldimine cross coupling and analyzed with respect to the scalar couplings between the metal center or C2 and the other ring atoms.