[κ1(C(1),C(4))-C(CO2Me)=C(CO2Me)C(CO2Me)=C(CO2Me)](PPh3)2Ir(CO)(CH=CH2) | 167385-29-7

• 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: [κ1(C(1),C(4))-C(CO2Me)=C(CO2Me)C(CO2Me)=C(CO2Me)](PPh3)2Ir(CO)(CH=CH2)
• 英文别名: Carbon monoxide;ethene;iridium(3+);tetramethyl buta-1,3-diene-1,2,3,4-tetracarboxylate;triphenylphosphane
• CAS: 167385-29-7
• 化学式: C₅₁H₄₅IrO₉P₂
• 分子量: 1056.08
• InChiKey: KZEQFKREASVFGW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.59
• 重原子数：
  63
• 可旋转键数：
  14
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  106
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  盐酸 、 [κ1(C(1),C(4))-C(CO2Me)=C(CO2Me)C(CO2Me)=C(CO2Me)](PPh3)2Ir(CO)(CH=CH2) 以 二氯甲烷-D2 为溶剂， 生成 [κ1(C(1),C(4))-C(CO2Me)=C(CO2Me)C(CO2Me)=C(CO2Me)](PPh3)2Ir(CO)Cl
  参考文献：
  名称：

  Iridium(III)–vinylidene chemistry: Conversion of an iridacyclopentadiene-chlorido complex and terminal alkynes to iridacyclopentadiene–vinyl complexes

  摘要：

  The reactions of [kappa(2)(C-1, C-4)-CR=CRCR=CR](PPh3)(2)Ir(Cl) (9, R=CO2Me) with propargyl alcohol derivatives (2-propyn-1-ol, 2-methyl-3-butyn-2-ol, 1-ethynylcyclopentanol, and 1-ethynylcyclooctanol), in the presence of water leads to the formation of iridium(III)-vinyl complexes bearing the general structure [kappa(2)(C-1, C-4)-CR=CRCR=CR](PPh3)(2)Ir(CO)(kappa(1)-vinyl) where vinyl =- CH=CH2, (E)-CH=CHMe, -CH=C(CH2)(4), or -CH=C(CH2)(7). In these, the CO ligand was derived from the terminal carbon of the starting alkyne and the oxygen atom from water. Under anhydrous conditions, 9 undergoes reaction with 2-propyn-1-ol to give trimethyl 1,3-dihydro-3-oxo-4,5,6-isobenzofurantricarboxylate, the result of a cycloaromatization/transesteri. cation involving the buta-1,3-dien1,4-diyl ligand in 9 and 2-propyn-1-ol. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2007.12.019
• 作为产物：
  描述：

  trans-[Ir(triphenylphosphine)2Cl(C4(CO2Me)4)] 、 2-丙炔-1-醇 以 二氯甲烷 、 水 为溶剂， 以100%的产率得到[κ1(C(1),C(4))-C(CO2Me)=C(CO2Me)C(CO2Me)=C(CO2Me)](PPh3)2Ir(CO)(CH=CH2)
  参考文献：
  名称：

  Prop-2-ynyl alcohol as a precursor to the η¹-ethenyl ligand

  摘要：

  在水的存在下，不饱和铱（III）金属环戊二烯卤化物络合物[省略图形]R)(PPh3)2Cl（1，R = CO2Me）在室温下与丙炔醇或丙炔基甲基醚发生反应，生成定量产物的η1-乙烯基络合物[省略图形]R)(PPh3)2(CO)(η1-CHCH2)(3，R = CO2Me)。

  DOI：

  10.1039/c39950001209

文献信息

• Prop-2-ynyl alcohol as a precursor to the η¹-ethenyl ligand
  作者：Joseph M. O'Connor、Kristin Hiibner

  DOI：10.1039/c39950001209

  日期：——

  In the presence of water the unsaturated iridium(III) metallacyclopentadiene halide complex [graphic omitted]R)(PPh3)2Cl (1, R = CO2Me) undergoes reaction with prop-2-ynyl alcohol, or methyl prop-2-ynyl ether at room temperature to give the η1-ethenyl complex [graphic omitted]R)(PPh3)2(CO)(η1-CHCH2)(3, R = CO2Me) in quantitative yield.

  在水的存在下，不饱和铱（III）金属环戊二烯卤化物络合物[省略图形]R)(PPh3)2Cl（1，R = CO2Me）在室温下与丙炔醇或丙炔基甲基醚发生反应，生成定量产物的η1-乙烯基络合物[省略图形]R)(PPh3)2(CO)(η1-CHCH2)(3，R = CO2Me)。
• Iridium(III)–vinylidene chemistry: Conversion of an iridacyclopentadiene-chlorido complex and terminal alkynes to iridacyclopentadiene–vinyl complexes
  作者：Joseph M. O’Connor、Anna G. Wenzel、Kristin Hiibner

  DOI：10.1016/j.ica.2007.12.019

  日期：2008.7

  The reactions of [kappa(2)(C-1, C-4)-CR=CRCR=CR](PPh3)(2)Ir(Cl) (9, R=CO2Me) with propargyl alcohol derivatives (2-propyn-1-ol, 2-methyl-3-butyn-2-ol, 1-ethynylcyclopentanol, and 1-ethynylcyclooctanol), in the presence of water leads to the formation of iridium(III)-vinyl complexes bearing the general structure [kappa(2)(C-1, C-4)-CR=CRCR=CR](PPh3)(2)Ir(CO)(kappa(1)-vinyl) where vinyl =- CH=CH2, (E)-CH=CHMe, -CH=C(CH2)(4), or -CH=C(CH2)(7). In these, the CO ligand was derived from the terminal carbon of the starting alkyne and the oxygen atom from water. Under anhydrous conditions, 9 undergoes reaction with 2-propyn-1-ol to give trimethyl 1,3-dihydro-3-oxo-4,5,6-isobenzofurantricarboxylate, the result of a cycloaromatization/transesteri. cation involving the buta-1,3-dien1,4-diyl ligand in 9 and 2-propyn-1-ol. (c) 2007 Elsevier B.V. All rights reserved.