(Cp*)2Ir2[C6H4(COO)]2(pyrazine) | 1232691-92-7

• 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: (Cp*)2Ir2[C6H4(COO)]2(pyrazine)
• 英文别名: benzoate;iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;pyrazine
• CAS: 1232691-92-7
• 化学式: C₃₈H₄₂Ir₂N₂O₄
• 分子量: 975.202
• InChiKey: JYRBFEHHSWBWDH-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  6.07
• 重原子数：
  46
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  106
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  吡嗪 、 bis[dichloro(pentamethylcyclopentadienyl)iridium(III)] 、 苯甲酸 在 AgOTf 、 triethylamine 作用下， 以 CH₂Cl₂ 为溶剂， 以56%的产率得到(Cp*)2Ir2[C6H4(COO)]2(pyrazine)
  参考文献：
  名称：

  Cleavage of C−H Bonds for Building Tetranuclear Half-Sandwich Iridium Macrocycles with Ortho-Metalated Spacers

  摘要：

  A new series of tetranuclear half-sandwich macrocycles were successfully obtained via cleaving aromatic C-H bonds under mild conditions. In this context, the complexes 1-5 formed via aromatic C H bond activation were fully characterized by IR, EA, H-1 NMR, and single-crystal X-ray analysis. Thus, distorted-rectangle-shaped backbones were obviously indicated and directed to assemble nanochannel architectures via H-bonds. hydrophobic interactions, and CH center dot center dot center dot pi stacking in complexes 1-5.

  DOI：

  10.1021/om1002396