[(pentamethylcyclopentadienyl)Ir((O)2C6H3-C(H)(3-tert-butylpyrazol-1-yl)2)] | 1365833-53-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡唑并吡啶类
• 英文名称: [(pentamethylcyclopentadienyl)Ir((O)2C6H3-C(H)(3-tert-butylpyrazol-1-yl)2)]
• 英文别名: [Cp(*)Ir((O)2C6H3-C(H)(pz(tBu))2)]；4-[bis(3-tert-butylpyrazol-1-yl)methyl]benzene-1,2-diolate;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene
• CAS: 1365833-53-9
• 化学式: C₃₁H₄₁IrN₄O₂
• 分子量: 693.912
• InChiKey: BHWZZWUKLJDGIF-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  5.86
• 重原子数：
  38
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  81.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  bis[dichloro(pentamethylcyclopentadienyl)iridium(III)] 、 (HO)2C6H3-C(H)(3-tert-butylpyrazol-1-yl)2 在 TlOC(CH₃)3 作用下， 以 四氢呋喃 为溶剂， 生成 [(pentamethylcyclopentadienyl)Ir((O)2C6H3-C(H)(3-tert-butylpyrazol-1-yl)2)]
  参考文献：
  名称：

  Mononuclear (O,O′ or N,N′) and Heterodinuclear (O,O′ and N,N′) Transition-Metal Complexes of ortho-Quinoid Bis(pyrazol-1-yl)methane Ligands

  摘要：

  The ortho-hydroquinone-substituted bis(3,5-dimethylpyrazol-1-yl)methane ligand (HO)(2)C6H3-C(H)-(Pz(Me,Me))(2) (7) has been synthesized and fully characterized. Together with its bis(3-tert-butylpyrazol-1-yl)methane congener (HO)(2)C6H3-C(H)(pz(tBu))(2) (6), 7 was employed in oxidation and complexation studies. 6 has been oxidized with 2,3-dichloro-5,6-dicyano-para-benzoquinone to the corresponding ortho-benzoquinone form 9 on a preparative scale. Pure samples of 9 are stable for several hours in solution and for approximately one day in the solid state. Attempts at a N,N' coordination of [PdCl2] to 6 led to decomposition of the -C(H)(pz(tBu))(2) moiety, whereas an introduction of [PdCl2] exclusively at the N,N' site was possible in high yield for ligand 7. A selectively O,O'-chelated [(p-cym)Ru](2+) complex was accessible for ligand 6, but not for 7. In contrast, [(ppy)(2)Ir](+) and [(Cp*)Ir](2+) gave O,O' complexes with both donors 6 and 7 (Hppy = 2-phenylpyridine; HCp* = pentamethylcyclopentadiene). The heterodinuclear complex [(Cp*)Ir(O)(2)C6H3-C(H)(pz(Me,Me))(2)PdCl2] (16) was obtained from 14 and [(MeCN)(2)PdCl2].

  DOI：

  10.1021/om3000746