carbon monoxide;copper(1+);2-methyl-6-pyrazol-2-id-3-ylpyridine | 203569-28-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: carbon monoxide;copper(1+);2-methyl-6-pyrazol-2-id-3-ylpyridine
• CAS: 203569-28-2
• 化学式: C₃₀H₂₄Cu₃N₉O₃
• 分子量: 749.217
• InChiKey: BEKGFSMUXILGJN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.11
• 重原子数：
  45
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  83.3
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  2-甲基-6-(1H-吡唑-3-基)吡啶 在 NaOEt 作用下， 以 甲醇 、 甲苯 、 乙腈 为溶剂， 生成 carbon monoxide;copper(1+);2-methyl-6-pyrazol-2-id-3-ylpyridine
  参考文献：
  名称：

  Polynuclear Complexes of Copper(I) and the 2-(3(5)-Pyrazolyl)-6-methylpyridine Ligand:  Structures and Reactivity toward Small Molecules

  摘要：

  The reactivity of trinuclear copper(I) centers vis-a-vis diagnostic diatomic and other small molecules, including carbon monoxide and dioxygen, is examined as part of an effort to unravel the pattern of dioxygen activation at multicopper sites of potential biological significance. The reaction of [Cu(CH3CN)(4)](PF6) with deprotonated 2-(3(5)-pyrazolyl),6-methylpyridine (2-(3(5)-pzH),6-Mepy, 1) affords the trinuclear copper(I) compound [Cu-3-(py)(2-(3(5)-pz,6-Mepy)(3)].0.5 py (2) from pyridine solutions. Species 2 rearranges in toluene to yield a tetrameric unit that precipitates as the molecular pair [Cu-4(2-(3(5)-pz,6-Mepy)(4)](2).3tol (3). The two units are symmetry-related by virtue of a C-2 axis and are coupled via a unique Cu(I)... Cu(I) contact at 3.0045(13) Angstrom. Compound 2 or 3 reacts with carbon monoxide to generate reversibly the trinuclear species [Cu(CO)(2-(3(5)-pz,6-Mepy)](3) (4), featuring coordination of one CO molecule per copper ion on the same face of a nine-membered Cu3N6 ring framework. Compound 2 reacts with dioxygen in tetrahydrofuran to yield the dinuclear species [Cu-2(2-(3(5)-pz,6-Mepy)(4)].thf (5) and an as yet uncharacterized green-brown crystalline material. In the presence of the hexafluorophosphate anion (PF6-) in CH3CN, the reaction with dioxygen affords the tetranuclear compound [Cu-4(2-(3(5)-pz,6-Mepy)(6)(CH3CN)(2)](PF6)(2) . CH3CN (6). An analogous dinuclear species, [Cu-2(2-(3(5)-pz,6-Mepy)(2)(MeOH)(4)](CF3SO3)(2) (7), is formed in wet methanol from Cu(CF3SO3)(2) and the deprotonated ligand 1. The nuclearity of the resulting species upon dioxygen activation and the fact that no compounds are observed containing the Cu-3(II)(mu(3)-O(H)) unit are discussed.

  DOI：

  10.1021/ic9708071