6-[5-[4-[2-[6-(diethylcarbamoyl)pyridin-2-yl]-1-ethylbenzimidazol-5-yl]phenyl]-1-ethylbenzimidazol-2-yl]-N,N-diethylpyridine-2-carboxamide | 1207190-78-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 6-[5-[4-[2-[6-(diethylcarbamoyl)pyridin-2-yl]-1-ethylbenzimidazol-5-yl]phenyl]-1-ethylbenzimidazol-2-yl]-N,N-diethylpyridine-2-carboxamide
• CAS: 1207190-78-0
• 化学式: C₄₄H₄₆N₈O₂
• 分子量: 718.902
• InChiKey: QJCLRLWOSKICHD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  54
• 可旋转键数：
  12
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  102
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  lanthanum trifluoromethanesulfonate hydrate 、 6-[5-[4-[2-[6-(diethylcarbamoyl)pyridin-2-yl]-1-ethylbenzimidazol-5-yl]phenyl]-1-ethylbenzimidazol-2-yl]-N,N-diethylpyridine-2-carboxamide 以 CHCl₃ 为溶剂， 生成
  参考文献：
  名称：

  Planned Failures from the Principle of Maximum Site Occupancy in Lanthanide Helicates

  摘要：

  Despite the recent emergence of a toolbox fitted with microscopic thermodynamic descriptors for predicting the stabilities and speciations of polynuclear complexes in solution, the discovery of novel or unusual type of metal-ligand assemblies in metallosupramolecular chemistry still often relies on serendipity. In order to highlight the novel perspectives offered by a rational exploitation of these thermodynamic parameters, the segmental bis-tridentate ligands L7 and L8 have been designed for providing effective molarities upon reaction with trivalent lanthanides, Ln(III), so small that the saturated binuclear triple-stranded helicates [Ln(2)(Lk)(3)](6+), which obey the well-respected principle of maximum site occupancy, cannot be detected in solution because of their deliberately planned instabilities, The hierarchical evolution of the effective molarities with an increasing number of ligand strands in these complexes indeed favors the formation of the alternative unsaturated single-stranded [Ln(2)(Lk)](6+) and double-stranded [Ln(2)(Lk)(2)](6+) complexes, whose relative speciations in solution depend on the nature of the binding sites introduced into the segmental ligand.

  DOI：

  10.1021/ic902314f