chloroiridium(2+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;trifluoromethanesulfonate;triphenylphosphane | 240817-52-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: chloroiridium(2+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;trifluoromethanesulfonate;triphenylphosphane
• CAS: 240817-52-1
• 化学式: CF₃O₃S*C₄₆H₄₅ClIrP₂
• 分子量: 1036.55
• InChiKey: AAYFRVRBFQLGEF-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  10.58
• 重原子数：
  58
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  65.6
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  chloroiridium(2+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;trifluoromethanesulfonate;triphenylphosphane 、 sodium ethanolate 以 乙醇 为溶剂， 以78%的产率得到
  参考文献：
  名称：

  Alkoxylation and Amination of Ring-Methyl Group in Pentamethylcyclopentadienyliridium Complexes

  摘要：

  Reactions of a unidentate bis(diphenylphosphino)methane (dppm) complex Cp*IrCl2(eta (1)-dppm) (1) with 2 equiv of NaOR (R = Et, Me, or Pr-i) give ring-methyl-alkoxylated complexes (C5Me4CH2OR)Ir(eta (2)-dppm) [R = Et (5a); R = Me (5b); R = Pr-i (5c)], respectively. Cationic complexes [Cp*IrCl(eta (2)-dppm)]OTf (2), [Cp*IrCl{P(OPh)(3)}(2)]OTf(3), and [Cp*IrCl(PPh3)(2)]OTf (4) react with 2 equiv of NaOEt to give (C5Me4CH2OEt)IrL2 [L-2 = dppm (5a); L = P(OPh)(3) (6a); L = PPh3 (7a)], respectively. The complex 3 reacts with 2 equiv of (NaOBu)-Bu-t in ethanol, methanol, 2-propanol, allyl alcohol, or propargyl alcohol to give (C5Me4CH2OR)Ir(P(OPh)3)2 [R = Et (6a); R = Me (6b); R = Pr-i (6c) R = allyl (6d); R = propargyl (6e)], respectively. Furthermore, treatment of 3 with 2 equiv of (BuLi)-Bu-n and excess diethylamine, propylamine, N-methylaniline, or aniline in triethylamine as solvent gives ring-methyl aminated complexes ((C5Me4CH2NRR2)-R-1)Ir(P(OPh)(3))(2) [R-1 = R-2 = Et (8a); R-1 = Pr-n, R-2 = H (sb); R-1 = Ph, R-2 = Me (8c); R-1 = Ph, R-2, H (8d)], respectively. The structure of 8a has been confirmed by X-ray analysis.

  DOI：

  10.1021/om000718n
• 作为产物：
  描述：

  silver trifluoromethanesulfonate 、 三苯基膦 、 bis[dichloro(pentamethylcyclopentadienyl)iridium(III)] 以 氯仿 为溶剂， 以92%的产率得到chloroiridium(2+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;trifluoromethanesulfonate;triphenylphosphane
  参考文献：
  名称：

  Alkoxylation and Amination of Ring-Methyl Group in Pentamethylcyclopentadienyliridium Complexes

  摘要：

  Reactions of a unidentate bis(diphenylphosphino)methane (dppm) complex Cp*IrCl2(eta (1)-dppm) (1) with 2 equiv of NaOR (R = Et, Me, or Pr-i) give ring-methyl-alkoxylated complexes (C5Me4CH2OR)Ir(eta (2)-dppm) [R = Et (5a); R = Me (5b); R = Pr-i (5c)], respectively. Cationic complexes [Cp*IrCl(eta (2)-dppm)]OTf (2), [Cp*IrCl{P(OPh)(3)}(2)]OTf(3), and [Cp*IrCl(PPh3)(2)]OTf (4) react with 2 equiv of NaOEt to give (C5Me4CH2OEt)IrL2 [L-2 = dppm (5a); L = P(OPh)(3) (6a); L = PPh3 (7a)], respectively. The complex 3 reacts with 2 equiv of (NaOBu)-Bu-t in ethanol, methanol, 2-propanol, allyl alcohol, or propargyl alcohol to give (C5Me4CH2OR)Ir(P(OPh)3)2 [R = Et (6a); R = Me (6b); R = Pr-i (6c) R = allyl (6d); R = propargyl (6e)], respectively. Furthermore, treatment of 3 with 2 equiv of (BuLi)-Bu-n and excess diethylamine, propylamine, N-methylaniline, or aniline in triethylamine as solvent gives ring-methyl aminated complexes ((C5Me4CH2NRR2)-R-1)Ir(P(OPh)(3))(2) [R-1 = R-2 = Et (8a); R-1 = Pr-n, R-2 = H (sb); R-1 = Ph, R-2 = Me (8c); R-1 = Ph, R-2, H (8d)], respectively. The structure of 8a has been confirmed by X-ray analysis.

  DOI：

  10.1021/om000718n