[Ru(methyl 3,5-di(2-pyridyl)benzoate(-H)-N,C,N')(acetonitrile)3](PF6) | 1190920-37-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [Ru(methyl 3,5-di(2-pyridyl)benzoate(-H)-N,C,N')(acetonitrile)3](PF6)
• 英文别名: acetonitrile;methyl 3,5-dipyridin-2-ylbenzene-4-ide-1-carboxylate;ruthenium(2+);hexafluorophosphate
• CAS: 1190920-37-6
• 化学式: C₂₄H₂₂N₅O₂Ru*F₆P
• 分子量: 658.505
• InChiKey: AMPPOXVRGDGHLH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.37
• 重原子数：
  39
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  123
• 氢给体数：
  0
• 氢受体数：
  15

反应信息

• 作为反应物：
  描述：

  [Ru(methyl 3,5-di(2-pyridyl)benzoate(-H)-N,C,N')(acetonitrile)3](PF6) 以 二氯甲烷 为溶剂， 生成 [Ru(methyl 3,5-di(2-pyridyl)benzoate(-H)-N,C,N')(acetonitrile)2](PF6)
  参考文献：
  名称：

  Redox Chemistry and Electronic Properties of 2,3,5,6-Tetrakis(2-pyridyl)pyrazine-Bridged Diruthenium Complexes Controlled by N,C,N′-BisCyclometalated Ligands

  摘要：

  To investigate the consequences of cyclometalation for electronic communication in dinuclear ruthenium complexes, a series of 2,3,5,6-tetrakis(2-pyridyl)pyrazine (tppz) bridged diruthenium complexes was prepared and studied. These complexes have a central tppz ligand bridging via nitrogen-to-ruthenium coordination bonds, while each ruthenium atom also binds either a monoanionic, N,C,N'-terdentate 2,6-bis(2'-pyridyl)phenyl (R-N boolean AND C boolean AND N) ligand or a 2,2':6',2 ''-terpyridine (tpy) ligand. The N,C,N'-, that is, biscyclometalation, instead of the latter N,N', N ''-bonding motif significantly changes the electronic properties of the resulting complexes. Starting from well-known [{Ru(tpy)}(2)(mu-tppz)](4+) (tpy = 2,2':2 '',6-terpyridine) ([3](4+)) as a model compound, the complexes [{Ru(R-N boolean AND C boolean AND N)}(mu-tppz){Ru(tpy)}](3+) (R-N boolean AND C(H)boolean AND N = 4-R-1,3-dipyridylbenzene, R = H ([4a](3+)), CO2Me ([4b](3+))), and [{Ru(R-N boolean AND C boolean AND N)}(2)(mu-tppz)](2+), (R = H ([5a](2+)), CO2Me ([5b](2+))) were prepared with one or two N,C,N'-cyclometalated terminal ligands. The oxidation and reduction potentials of cyclometalated [4](3+) and [5](2+) are shifted negatively compared to non-cyclometalated [3](4+), the oxidation processes being affected more significantly. Compared to [3](4+), the electronic spectra of [5](2+) display large bathochromic shifts of the main MLCT transitions in the visible spectral region with low-energy absorptions tailing down to the NIR region. One-electron oxidation of [3](4+) and [5](2+) gives rise to low-energy absorption bands. The comproportionation constants and NIR band shape correspond to delocalized Robin-Day class III compounds. Complexes [4a](3+) (R = H) and [4b](3+) (R = CO2Me) also exhibit strong electronic communication, and notwithstanding the large redox-asymmetry the visible metal-to-ligand charge-transfer absorption is assigned to originate from both metal centers. The potential of the first, ruthenium-based, reversible oxidation process is strongly negatively shifted. On the contrary, the second oxidation is irreversible and cyclometalated ligand-based. Upon one-electron oxidation, a weak and low-energy absorption arises.

  DOI：

  10.1021/ic801897k
• 作为产物：
  描述：

  六氟磷酸钾 、 [RuCl2(benzene)]2 、 methyl 3,5-di(pyridin-2-yl)benzoate 、 乙腈 在 sodium hydroxide 作用下， 反应 15.0h， 以69%的产率得到[Ru(methyl 3,5-di(2-pyridyl)benzoate(-H)-N,C,N')(acetonitrile)3](PF6)
  参考文献：
  名称：

  Methods and Compositions for Treating Cancer

  摘要：

  本发明涉及使用或方法，用于治疗增殖性疾病，特别是癌症，实施钌化合物，以及含有同样的组合物。

  公开号：

  US20120329767A1