[CuI2(N-butyl-1,3,5-triaza-7-phosphaadamantane)2] | 1134191-16-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 三嗪烷类
• 英文名称: [CuI2(N-butyl-1,3,5-triaza-7-phosphaadamantane)2]
• CAS: 1134191-16-4
• 化学式: C₂₀H₄₂CuI₂N₆P₂*I
• 分子量: 872.801
• InChiKey: FQKMUWKAYIKCJO-QIYBWDTCSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  -6.04
• 重原子数：
  32.0
• 可旋转键数：
  8.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  12.96
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  [CuI2(N-butyl-1,3,5-triaza-7-phosphaadamantane)2] 以 水 为溶剂， 生成 [Cu2I2(μ-I2)(N-methyl-1,3,5-triaza-7-phosphaadamantane)2]
  参考文献：
  名称：

  Unprecedented Metal-Free C(sp³)−C(sp³) Bond Cleavage: Switching from N-Alkyl- to N-Methyl-1,3,5-triaza-7-phosphaadamantane

  摘要：

  N-Alkyl-1,3,5-triaza-7-phosphadamantane halides [PTA-R]X (X = I-, Br-) with more than two carbon atoms in the alkyl chain are shown to easily convert, under mild conditions in aqueous medium, into the corresponding N-methyl derivatives, thus representing a novel type of metal-free C(sp(3))-C(sp(3)) bond cleavage that affects inert, unstrained, and unbranched aliphatic groups. This unusual transformation is promoted by Cu ions and is proposed to occur via a postulated ammonium ylide. In the presence of Cu ions, this C-C bond dissociation is also a key point for the formation of a unique 2D Cu(I) coordination polymer with a rare P,N-coordination mode of the PTA cage.

  DOI：

  10.1021/om801026a
• 作为产物：
  描述：

  N-butyl-1,3,5-triaza-7-phosphaadamantane iodide 、 copper(II) nitrate trihydrate 在 HNO₃ 作用下， 以 水 为溶剂， 以55%的产率得到[CuI2(N-butyl-1,3,5-triaza-7-phosphaadamantane)2]
  参考文献：
  名称：

  Unprecedented Metal-Free C(sp³)−C(sp³) Bond Cleavage: Switching from N-Alkyl- to N-Methyl-1,3,5-triaza-7-phosphaadamantane

  摘要：

  N-Alkyl-1,3,5-triaza-7-phosphadamantane halides [PTA-R]X (X = I-, Br-) with more than two carbon atoms in the alkyl chain are shown to easily convert, under mild conditions in aqueous medium, into the corresponding N-methyl derivatives, thus representing a novel type of metal-free C(sp(3))-C(sp(3)) bond cleavage that affects inert, unstrained, and unbranched aliphatic groups. This unusual transformation is promoted by Cu ions and is proposed to occur via a postulated ammonium ylide. In the presence of Cu ions, this C-C bond dissociation is also a key point for the formation of a unique 2D Cu(I) coordination polymer with a rare P,N-coordination mode of the PTA cage.

  DOI：

  10.1021/om801026a