iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-(2-pyridin-2-ylethenyl)pyridine;chloride | 1534363-64-8

• 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: iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-(2-pyridin-2-ylethenyl)pyridine;chloride
• CAS: 1534363-64-8
• 化学式: C₂₂H₂₄ClIrN₂
• 分子量: 544.119
• InChiKey: YOFFXTARLPRMFX-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.29
• 重原子数：
  26
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  25.8
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  bis[dichloro(pentamethylcyclopentadienyl)iridium(III)] 、 (E)-1,2-双(2-吡啶基)乙烯 在 sodium acetate 作用下， 以 二氯甲烷 为溶剂， 反应 12.0h， 以52%的产率得到
  参考文献：
  名称：

  Isomers of Cyclometalated Macrocycles Constructed through Olefinic C–H Activation

  摘要：

  A new series of dinuclear complexes [(Cp*M)(2){(2-pyridyl)-C=C-(2-pyridyl)}Cl-2] (M = Rh (1a), Ir (1b)) and tetranuclear metallamacrocycles [{(Cp*M)(2){(2-pyridyl)-C=C-(2-pyridyl)}(pyrazine)}(2)](OTf)(4) (M = Rh (2a), Ir (2b)), [{(CP*M)(2){(2-pyridyl)-C=C-(2-pyridyl)}(bpy)}(2)](OTf)(4) (M = Rh (3a), Ir (3b); bpy = 4,4'-bipyridine), and [{(Cp*M)(2){(2-pyridyl)-C=C-(2-pyridyl)}(bpe)}(2)](OTf)(4) (M = Rh (4a), Ir (4b); 4,4'-bpe = trans-1,2-bis(4-pyridyl)ethylene) were constructed stepwise through double-site C H activation on the olefinic C=C bond of 1,2-bis(2-pyridyl)ethylene. Isomers were observed in both the dinuclear species and tetranuclear macrocyclic complexes and were confirmed by single-crystal X-ray diffraction. The molecular structures of la c, (R,R)-(S,S)-3b, (R,R)-(S,S)-4a, (R,R)-(R,R)-/(S,S)-(S,S)-4a, and (R,R)-(S,S)-4b were characterized by single-crystal X-ray crystallography. All complexes were fully characterized by H-1 NMR spectroscopy, ESI-MS, and elemental analysis.

  DOI：

  10.1021/om4011559