[Ru(η5-Cp)(η5-C5(CO2Ph)5)] | 1256564-88-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• 英文名称: [Ru(η5-Cp)(η5-C5(CO2Ph)5)]
• 英文别名: [Ru(cyclopentadienyl)(C5(CO2Ph)5)]；cyclopenta-1,3-diene;pentakis-phenyl cyclopenta-1,3-diene-1,2,3,4,5-pentacarboxylate;ruthenium(2+)
• CAS: 1256564-88-1
• 化学式: C₄₅H₃₀O₁₀Ru
• 分子量: 831.797
• InChiKey: NSVDHBWAAQGOIC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.9
• 重原子数：
  56
• 可旋转键数：
  15
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  132
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  丙烷-1-硫醇 、 [Ru(η5-Cp)(η5-C5(CO2Ph)5)] 在 (CH₃)2NC₅H₄N 作用下， 以 二氯甲烷 为溶剂， 以33%的产率得到[Ru(cyclopentadienyl)(C5(C(O)SCH2CH2Me)5)]
  参考文献：
  名称：

  Synthesis, Spectroscopic Characterization, and Cytotoxic Evaluation of Pentasubstituted Ruthenocenyl Esters

  摘要：

  This article details the preparation and spectroscopic characterization of a focused library of new 18-electron ruthenocenyl complexes incorporating pentasubstituted Cp ester [C-5(CO2R)(5)](-) (for R = Me, Et, n-Pr, n-Bu, 2-Pr, 3-Pent, phenyl, and n-thiopropyl), carboxylic acid [C-5(CO2H)(5)](-), and carboxylate ligands [C-5(CO2H)(4)(CO2)](2-). Each complex has been characterized using Fourier transform IR and NMR spectroscopy and electrospray mass spectrometry, with single-crystal X-ray structural determinations reported for four complexes: [Ru(eta(5)-C5H4(C-5(CO2CH3)(5))(eta(5)-C-5(CO2CH3)(5))], K[Ru(eta(5)-C5H5)(eta(5)-C-5(CO2H)(4)(CO2))]center dot H2O [Ru(eta(5)-C5H5)(eta(5)-C-5(CO2H)(5))] center dot 2H(2)O, and [Ru(eta(5)-C5H5)(eta(5)-C-5(CO2C6H5)(5))]. Complexes were also evaluated for in vitro cytotoxic activity against a diverse panel of tumorigenic cell lines and a normal human cell line.

  DOI：

  10.1021/om100645y
• 作为产物：
  描述：

  pentafluorocarbonyl ruthenocene 、 苯酚 在 (CH₃)2NC₅H₄N 作用下， 以 二氯甲烷 为溶剂， 以16%的产率得到[Ru(η5-Cp)(η5-C5(CO2Ph)5)]
  参考文献：
  名称：

  Synthesis, Spectroscopic Characterization, and Cytotoxic Evaluation of Pentasubstituted Ruthenocenyl Esters

  摘要：

  This article details the preparation and spectroscopic characterization of a focused library of new 18-electron ruthenocenyl complexes incorporating pentasubstituted Cp ester [C-5(CO2R)(5)](-) (for R = Me, Et, n-Pr, n-Bu, 2-Pr, 3-Pent, phenyl, and n-thiopropyl), carboxylic acid [C-5(CO2H)(5)](-), and carboxylate ligands [C-5(CO2H)(4)(CO2)](2-). Each complex has been characterized using Fourier transform IR and NMR spectroscopy and electrospray mass spectrometry, with single-crystal X-ray structural determinations reported for four complexes: [Ru(eta(5)-C5H4(C-5(CO2CH3)(5))(eta(5)-C-5(CO2CH3)(5))], K[Ru(eta(5)-C5H5)(eta(5)-C-5(CO2H)(4)(CO2))]center dot H2O [Ru(eta(5)-C5H5)(eta(5)-C-5(CO2H)(5))] center dot 2H(2)O, and [Ru(eta(5)-C5H5)(eta(5)-C-5(CO2C6H5)(5))]. Complexes were also evaluated for in vitro cytotoxic activity against a diverse panel of tumorigenic cell lines and a normal human cell line.

  DOI：

  10.1021/om100645y