| 1487431-89-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• CAS: 1487431-89-9
• 化学式: C₁₁H₁₃N₂*F₆P
• 分子量: 318.202
• InChiKey: PNPVBIUEEFWLTO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.11
• 重原子数：
  20.0
• 可旋转键数：
  0.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  8.81
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  chloro[1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene]copper(I) 、 氯仿 、 在 potassium tert-butylate 作用下， 以 四氢呋喃 为溶剂， 以65%的产率得到[Cu(1,3-bis(2,6-diisopropylphenyl)imidazolin-2-ylidene)(6,7,8,9-tetrahydropyridazino[1,2-a]indazolin-3-ylidene)]PF6
  参考文献：
  名称：

  Copper(I) Heteroleptic Bis(NHC) and Mixed NHC/Phosphine Complexes: Syntheses and Catalytic Activities in the One-Pot Sequential CuAAC Reaction of Aromatic Amines

  摘要：

  A series of 2-coordinate heteroleptic Cu(I) complexes of the general formula [Cu(IPr)(L)]PF6 (2-5, L = NHC or phosphine) have been synthesized via either (i) chlorido substitution by phosphine or in situ generated free NHC or (ii) the Ag-NHC transfer protocol using [CuCl(IPr)] (1) as a precursor (IPr = 1,3-bis(2,6-diisopropylphenyl)imidazolin-2-ylidene). The reactions of precursor 1 with diphosphine ligands afforded 3-coordinate heteroleptic Cu(I) complexes of the type [Cu(IPr)(L-2)]PF6 (6 and 7, L-2 = diphosphine). Complexes 1-7 have been subjected to a catalytic one-pot sequential CuAAC study, in which aromatic amines serve as the precursors to aryl azides. Hetero-bis(NHC) complexes 2-4 proved to be generally superior compared to their mixed NHC/phosphine counterparts 5-7. Overall, complex [Cu(Bn-2-imy)(IPr)]PF6 (2), bearing the Bn-2-imy (Bn-2-imy = 1,3-dibenzyl-imidazolin-2-ylidene) coligand, showed the best catalytic performance.

  DOI：

  10.1021/om400911u