| 1365833-39-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1365833-39-1
• 化学式: C₃₀H₄₀N₅O₂*NO₃
• 分子量: 564.685
• InChiKey: KHSLOTBXONGECB-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  5.52
• 重原子数：
  41.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  146.18
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  4-叔丁基吡啶 、 (HO)2C6H3-C(H)(3-tert-butylpyrazol-1-yl)2 在 ammonium cerium (IV) nitrate 作用下， 以 水 、 乙腈 为溶剂， 反应 1.25h， 生成
  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