[(p-cym)Ru((O)2C6H3-C(H)(pz(tBu))2)] | 1365833-45-9

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: [(p-cym)Ru((O)2C6H3-C(H)(pz(tBu))2)]
• 英文别名: [(1-isopropyl-4-methylbenzene)Ru((O)2C6H3-C(H)(3-tert-butylpyrazol-1-yl)2)]；4-[Bis(3-tert-butylpyrazol-1-yl)methyl]benzene-1,2-diolate;1-methyl-4-propan-2-ylbenzene;ruthenium(2+)
• CAS: 1365833-45-9
• 化学式: C₃₁H₄₀N₄O₂Ru
• 分子量: 601.754
• InChiKey: USTHMDLPQFNFHN-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  6.03
• 重原子数：
  38
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  81.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  [ruthenium(II)(η⁶-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]₂ 、 (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， 以99%的产率得到[(p-cym)Ru((O)2C6H3-C(H)(pz(tBu))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