| 1607836-84-9

• CAS: 1607836-84-9
• 化学式: C₂₅H₁₇Cl₃IrN₃
• 分子量: 658.009
• InChiKey: RUGDIIWCWSRMAZ-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为反应物：
  描述：

  硝酸铵 、 4'-(naphthalen-2-yl)-2,2':6',2''-terpyridine 、 以 乙二醇 、 水 为溶剂， 反应 2.0h， 以0.13 g的产率得到
  参考文献：
  名称：

  Stabilization of Cucurbituril/Guest Assemblies via Long-Range Coulombic and CH···O Interactions

  摘要：

  Cucurbit[n]urils (CB[n], n = 6-8) interact strongly with metal-bound 4'-substituted terpyridine ligands (M = Fe(II) and Ir(III)) via CH center dot center dot center dot O hydrogen bonding, despite significant separation between the positive metallic cation and the carbonylated rim of CB[n], and the location of the latter in the second coordination sphere of the metal ion. While water has been shown to mediate interactions between cations and CB[n]s in some assemblies, mediation by organic ligands is unprecedented. The recognition process is driven by the contrasted combination of extremely favorable binding enthalpies (up to 20.2 kcal/mol) and very unfavorable entropic components (as low as -10.2 kcal/mol). Dynamic oligomers were prepared in the presence of CB[8], which acts as a "soft", noncovalent linker between metal/terpyridine complexes, and interconnects two 4'-substituents inside its cavity. Social self-sorting between CB[8] and metal/terpyridine complexes bearing 4'-(2-naphthyl) and 4'-(2,3,5,6-tetrafluorophenyl) substituents was also observed, and could afford well-organized oligomers with alternating Fe(II) and Ir(III) cations.

  DOI：

  10.1021/ja4092165
• 作为产物：
  描述：

  2-乙酰基吡啶 在 氨 、 sodium hydroxide 作用下， 以 乙醇 、 水 、 乙二醇 为溶剂， 反应 25.0h， 生成
  参考文献：
  名称：

  Stabilization of Cucurbituril/Guest Assemblies via Long-Range Coulombic and CH···O Interactions

  摘要：

  Cucurbit[n]urils (CB[n], n = 6-8) interact strongly with metal-bound 4'-substituted terpyridine ligands (M = Fe(II) and Ir(III)) via CH center dot center dot center dot O hydrogen bonding, despite significant separation between the positive metallic cation and the carbonylated rim of CB[n], and the location of the latter in the second coordination sphere of the metal ion. While water has been shown to mediate interactions between cations and CB[n]s in some assemblies, mediation by organic ligands is unprecedented. The recognition process is driven by the contrasted combination of extremely favorable binding enthalpies (up to 20.2 kcal/mol) and very unfavorable entropic components (as low as -10.2 kcal/mol). Dynamic oligomers were prepared in the presence of CB[8], which acts as a "soft", noncovalent linker between metal/terpyridine complexes, and interconnects two 4'-substituents inside its cavity. Social self-sorting between CB[8] and metal/terpyridine complexes bearing 4'-(2-naphthyl) and 4'-(2,3,5,6-tetrafluorophenyl) substituents was also observed, and could afford well-organized oligomers with alternating Fe(II) and Ir(III) cations.

  DOI：

  10.1021/ja4092165