6-[5-[[2-[6-[5-[[2-[6-[5-[[2-[6-(diethylcarbamoyl)pyridin-2-yl]-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridin-2-yl]-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridin-2-yl]-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]-N,N-diethylpyridine-2-carboxamide | 876017-87-7

• 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-[[2-[6-[5-[[2-[6-[5-[[2-[6-(diethylcarbamoyl)pyridin-2-yl]-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridin-2-yl]-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridin-2-yl]-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]-N,N-diethylpyridine-2-carboxamide
• CAS: 876017-87-7
• 化学式: C₈₇H₈₆N₁₈O₂
• 分子量: 1415.76
• InChiKey: WZYXXVRQLHMBTC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.6
• 重原子数：
  107
• 可旋转键数：
  24
• 环数：
  16.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  199
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  6-[5-[[2-[6-[5-[[2-[6-[5-[[2-[6-(diethylcarbamoyl)pyridin-2-yl]-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridin-2-yl]-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridin-2-yl]-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]-N,N-diethylpyridine-2-carboxamide 、 lutetium(III) triflate hydrate 、 lanthanum trifluoromethanesulfonate hydrate 以 二氯甲烷-D2 、 氘代乙腈 为溶剂， 生成 、 、 、 、
  参考文献：
  名称：

  Tuneable Intramolecular Intermetallic Interactions as a New Tool for Programming Linear Heterometallic 4f−4f Complexes

  摘要：

  Statistical mechanics predicts that the design of pure organized heteropolymetallic chains of metal ions bound to linear receptors depends on controlled deviations from the mixing rule triangle E-MMj = 1/2 (triangle E-MMi + triangle E-mjmj), whereby triangle E-MiMj is the intramolecular intermetallic interaction between neighboring metal i and metal j along the receptor. A thorough investigation of linear polymetallic trivalent lanthanide triple-stranded helicates shows that such deviations are amplified by an increase in the nuclearity of the final complexes and are thus easily evidenced in the tetranuclear heterobimetallic helicates [La-4_Lu-y(y) (L6)(3)](12+) (y = 0-4). The chemical and physical origins of this unprecedented behavior are discussed together with its practical consequences for programming pure heteropolymetallic 4f-4f complexes.

  DOI：

  10.1021/ic701308h
• 作为产物：
  描述：

  在 盐酸 、 铁粉 作用下， 以 乙醇 、 水 为溶剂， 反应 48.0h， 以67%的产率得到6-[5-[[2-[6-[5-[[2-[6-[5-[[2-[6-(diethylcarbamoyl)pyridin-2-yl]-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridin-2-yl]-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]pyridin-2-yl]-1-ethylbenzimidazol-5-yl]methyl]-1-ethylbenzimidazol-2-yl]-N,N-diethylpyridine-2-carboxamide
  参考文献：
  名称：

  线性四金属三链镧系镧系元素的预测，合成策略和分离。

  摘要：

  DOI：

  10.1002/anie.200503040