Ir(C(=O)CH3)(-CC-p-C6H4CH3)(η2-O2C-p-C6H4CH3)(PPh3)2 | 849767-94-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: Ir(C(=O)CH3)(-CC-p-C6H4CH3)(η2-O2C-p-C6H4CH3)(PPh3)2
• CAS: 849767-94-8
• 化学式: C₅₅H₄₇IrO₃P₂
• 分子量: 1010.14
• InChiKey: JMCXAIAKKAMMEU-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  Ir(C(=O)CH3)(-CC-p-C6H4CH3)(η2-O2C-p-C6H4CH3)(PPh3)2 、 4-甲苯基乙炔 以 氯仿 为溶剂， 生成 cis,trans-Ir(CH3)(CC(p-C6H4CH3))2(CO)(PPh3)2
  参考文献：
  名称：

  1,1-Insertion of substituted alkynes into the Ir–O bond of η2-carboxylato iridium complexes

  摘要：

  Alkyl-carbonyl-iridium [Ir(CH3)(CO)(eta(2) - O2CR ')(PPh3)(2)](+) (1, R ' = CH3, Ph, p-C6H4CH3) react with alkynes (RC &3bond; CH; R = Ph, p-C6H4CH3) in the presence of NEt3 to give acyl-alkynyl-iridium Ir(C(=O)CH3)(-C &3bond; CR)(eta(2) -O2CR ')(PPh3)(2) (4) which further react with RC &3bond; CH to give alkyl-carbonyl-cis-bis(alkynyl) iridium Ir(CH3)(CO)(C &3bond; CR)(2)(PPh3)(2) (5). cis-Bis(alkenyl)iridium complexes, Ir(-CH=CH2)(2)(eta(2) -O2CCH3)(PPh3)(2) (6) and Ir(-CH=CHCH=CH)(eta(2)-O2CCH3)PPh3)(2) (7) react with substituted alkynes RC &3bond; CH (R = Ph, p-C6H4CH3, cyclohex-1-enyl) to give cis-bis(alkynyl) Ir(C &3bond; CR)(2)(eta(2)-O2CCH2)(PPh3)(2) (9) that further react with RC &3bond; CH to undergo the alkyne insertion reaction into the Ir-O bond to produce iridacycles containing vinyl acetate ligands, Ir(C(=CHR)OC(CH3)=O)(-C &3bond; CR)(2)(PPh3)(2) (8). (c) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2004.11.040
• 作为产物：
  描述：

  [Ir(CH3)(CO)(η2-O2CC6H4CH3-p)(PPh3)2]OTf 、 4-甲苯基乙炔 在 triethylamine 作用下， 以 氯仿 为溶剂， 生成 Ir(C(=O)CH3)(-CC-p-C6H4CH3)(η2-O2C-p-C6H4CH3)(PPh3)2
  参考文献：
  名称：

  1,1-Insertion of substituted alkynes into the Ir–O bond of η2-carboxylato iridium complexes

  摘要：

  Alkyl-carbonyl-iridium [Ir(CH3)(CO)(eta(2) - O2CR ')(PPh3)(2)](+) (1, R ' = CH3, Ph, p-C6H4CH3) react with alkynes (RC &3bond; CH; R = Ph, p-C6H4CH3) in the presence of NEt3 to give acyl-alkynyl-iridium Ir(C(=O)CH3)(-C &3bond; CR)(eta(2) -O2CR ')(PPh3)(2) (4) which further react with RC &3bond; CH to give alkyl-carbonyl-cis-bis(alkynyl) iridium Ir(CH3)(CO)(C &3bond; CR)(2)(PPh3)(2) (5). cis-Bis(alkenyl)iridium complexes, Ir(-CH=CH2)(2)(eta(2) -O2CCH3)(PPh3)(2) (6) and Ir(-CH=CHCH=CH)(eta(2)-O2CCH3)PPh3)(2) (7) react with substituted alkynes RC &3bond; CH (R = Ph, p-C6H4CH3, cyclohex-1-enyl) to give cis-bis(alkynyl) Ir(C &3bond; CR)(2)(eta(2)-O2CCH2)(PPh3)(2) (9) that further react with RC &3bond; CH to undergo the alkyne insertion reaction into the Ir-O bond to produce iridacycles containing vinyl acetate ligands, Ir(C(=CHR)OC(CH3)=O)(-C &3bond; CR)(2)(PPh3)(2) (8). (c) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2004.11.040