1-Ethyl-2-[6-[1-ethyl-5-[[5-[[1-ethyl-2-[6-(1-ethyl-5-methylbenzimidazol-2-yl)pyridin-2-yl]benzimidazol-5-yl]methylsulfanyl]-3-[2-[[1-ethyl-2-[6-(1-ethyl-5-methylbenzimidazol-2-yl)pyridin-2-yl]benzimidazol-5-yl]methylsulfanyl]ethyl]-3-methylpentyl]sulfanylmethyl]benzimidazol-2-yl]pyridin-2-yl]-5-methylbenzimidazole | 1006587-93-4

• 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: 1-Ethyl-2-[6-[1-ethyl-5-[[5-[[1-ethyl-2-[6-(1-ethyl-5-methylbenzimidazol-2-yl)pyridin-2-yl]benzimidazol-5-yl]methylsulfanyl]-3-[2-[[1-ethyl-2-[6-(1-ethyl-5-methylbenzimidazol-2-yl)pyridin-2-yl]benzimidazol-5-yl]methylsulfanyl]ethyl]-3-methylpentyl]sulfanylmethyl]benzimidazol-2-yl]pyridin-2-yl]-5-methylbenzimidazole
• 英文别名: 1-ethyl-2-[6-[1-ethyl-5-[[5-[[1-ethyl-2-[6-(1-ethyl-5-methylbenzimidazol-2-yl)pyridin-2-yl]benzimidazol-5-yl]methylsulfanyl]-3-[2-[[1-ethyl-2-[6-(1-ethyl-5-methylbenzimidazol-2-yl)pyridin-2-yl]benzimidazol-5-yl]methylsulfanyl]ethyl]-3-methylpentyl]sulfanylmethyl]benzimidazol-2-yl]pyridin-2-yl]-5-methylbenzimidazole
• CAS: 1006587-93-4
• 化学式: C₈₃H₈₇N₁₅S₃
• 分子量: 1390.9
• InChiKey: FIHWRJUHIGGOEM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.4
• 重原子数：
  101
• 可旋转键数：
  27
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  222
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  1-Ethyl-2-[6-[1-ethyl-5-[[5-[[1-ethyl-2-[6-(1-ethyl-5-methylbenzimidazol-2-yl)pyridin-2-yl]benzimidazol-5-yl]methylsulfanyl]-3-[2-[[1-ethyl-2-[6-(1-ethyl-5-methylbenzimidazol-2-yl)pyridin-2-yl]benzimidazol-5-yl]methylsulfanyl]ethyl]-3-methylpentyl]sulfanylmethyl]benzimidazol-2-yl]pyridin-2-yl]-5-methylbenzimidazole 、 Nd(trifluoromethanesulphonate)3 hydrate 以 氘代乙腈 为溶剂， 生成
  参考文献：
  名称：

  九坐标镧系元素抗螯合作用的结构，光谱和热力学后果。

  摘要：

  三个三齿2,6-双（1-乙基-苯并咪唑-2-基）吡啶结合单元与配体L9中扩展的含硫三脚架锚的连接在产生9个坐标豆荚[Ln（L9）] 3+时与三价镧系元素Ln（III）反应 [Eu（L9）]（ClO 4）3的结构分析借助键合价方法在固态下的固相反应表明，外围乙基是造成三螺旋结构特定变形的原因，这使得氮供体更接近中心金属，同时最大程度地减少了链间排斥。通过高分辨率发射光谱研究了这种畸变对Eu（III）发光探针的影响，而在乙腈中收集的顺磁NMR数据表明[Ln（L9）] 3+采用单个弛豫的C 3整个镧系的对称结构。三螺旋结构在溶液中的持久性是以在螺旋包裹的有机三脚架中的严格约束为代价的，这严重不利于分子内环化过程。所产生的抗螯合作用可用于选择性制备具有三脚架配体的多核复合物。

  DOI：

  10.1021/ic802130z
• 作为产物：
  描述：

  {1-ethyl-2-[6-(1-ethyl-5-methyl-1H-benzoimidazol-2-yl)pyridin-2-yl]-1H-benzoimidazol-5-yl}methanethiol 、 1,5-dichloro-3-(2-chloroethyl)-3-methylpentane 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 以77%的产率得到1-Ethyl-2-[6-[1-ethyl-5-[[5-[[1-ethyl-2-[6-(1-ethyl-5-methylbenzimidazol-2-yl)pyridin-2-yl]benzimidazol-5-yl]methylsulfanyl]-3-[2-[[1-ethyl-2-[6-(1-ethyl-5-methylbenzimidazol-2-yl)pyridin-2-yl]benzimidazol-5-yl]methylsulfanyl]ethyl]-3-methylpentyl]sulfanylmethyl]benzimidazol-2-yl]pyridin-2-yl]-5-methylbenzimidazole
  参考文献：
  名称：

  Effective Concentration as a Tool for Quantitatively Addressing Preorganization in Multicomponent Assemblies:  Application to the Selective Complexation of Lanthanide Cations

  摘要：

  The beneficial entropic effect, which may be expected from the connection of three tridentate binding units to a strain-free covalent tripod for complexing nine-coordinate cations (Mz(+) = Ca2+, La3+, Eu3+, Lu3+), is quantitatively analyzed by using a simple thermodynamic additive model. The switch from pure intermolecular binding processes, characterizing the formation of the triple-helical complexes [M(L2)(3)](z+), to a combination of inter- and intramolecular complexation events in [M(L8)](z+) shows that the ideal structural fit observed in [M(L8)](z+) indeed masks large energetic constraints. This limitation is evidenced by the faint effective concentrations, c(eff), which control the intramolecular ring-closing reactions operating in [M(L8)](z+). This predominence of the thermodynamic approach over the usual structural analysis agrees with the hierarchical relationships linking energetics and structures. Its simple estimation by using a single microscopic parameter, c(eff), opens novel perspectives for the molecular tuning of specific receptors for the recognition of large cations, a crucial point for the programming of heterometallic f-f complexes under thermodynamic control.

  DOI：

  10.1021/ja0772290