2-N-[3-[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]-2-[[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]methyl]-2-methylpropyl]-6-N-[4-[[4-[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]phenyl]methyl]phenyl]pyridine-2,6-dicarboxamide | 1312747-52-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-N-[3-[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]-2-[[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]methyl]-2-methylpropyl]-6-N-[4-[[4-[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]phenyl]methyl]phenyl]pyridine-2,6-dicarboxamide
• CAS: 1312747-52-6
• 化学式: C₅₈H₆₆N₁₂O₈
• 分子量: 1059.24
• InChiKey: CXJZULXTJVRWGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  78
• 可旋转键数：
  24
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  258
• 氢给体数：
  5
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  氢化镥 、 2-N-[3-[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]-2-[[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]methyl]-2-methylpropyl]-6-N-[4-[[4-[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]phenyl]methyl]phenyl]pyridine-2,6-dicarboxamide 、 2-N-[3-[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]-2-[[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]methyl]-2-methylpropyl]-6-N,6-N-diethylpyridine-2,6-dicarboxamide 以 not given 为溶剂， 生成
  参考文献：
  名称：

  Rational Design of a Ternary Supramolecular System: Self-Assembly of Pentanuclear Lanthanide Helicates

  摘要：

  The self-assembly of the first pentanuclear helicate was predicted on the structural basis obtained for linear and tetranuclear parent supramolecular compounds. Accordingly, the designed ternary supramolecular system requires appropriate polytopic organic receptors, which were successfully synthesized. Indeed, the formation of pentanuclear complexes was experimentally evidenced with NMR and ESMS spectra that perfectly reflect the expected pattern. The structural features in the europium pentanuclear complex are highlighted with semiempirical molecular modeling. The present work validates the combinatorial approach leading to the thermodynamically driven formation of tower-like pentanuclear edifices.

  DOI：

  10.1021/ja204474v
• 作为产物：
  描述：

  2,6-吡啶二羧酸单甲酯 在 甲醇 、 氯化亚砜 、 三乙胺 、 N,N-二甲基甲酰胺 、 potassium hydroxide 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 24.0h， 生成 2-N-[3-[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]-2-[[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]methyl]-2-methylpropyl]-6-N-[4-[[4-[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]phenyl]methyl]phenyl]pyridine-2,6-dicarboxamide
  参考文献：
  名称：

  Rational Design of a Ternary Supramolecular System: Self-Assembly of Pentanuclear Lanthanide Helicates

  摘要：

  The self-assembly of the first pentanuclear helicate was predicted on the structural basis obtained for linear and tetranuclear parent supramolecular compounds. Accordingly, the designed ternary supramolecular system requires appropriate polytopic organic receptors, which were successfully synthesized. Indeed, the formation of pentanuclear complexes was experimentally evidenced with NMR and ESMS spectra that perfectly reflect the expected pattern. The structural features in the europium pentanuclear complex are highlighted with semiempirical molecular modeling. The present work validates the combinatorial approach leading to the thermodynamically driven formation of tower-like pentanuclear edifices.

  DOI：

  10.1021/ja204474v

文献信息

• Rational Design of a Ternary Supramolecular System: Self-Assembly of Pentanuclear Lanthanide Helicates
  作者：Badr El Aroussi、Soumaila Zebret、Céline Besnard、Philippe Perrottet、Josef Hamacek

  DOI：10.1021/ja204474v

  日期：2011.7.20

  The self-assembly of the first pentanuclear helicate was predicted on the structural basis obtained for linear and tetranuclear parent supramolecular compounds. Accordingly, the designed ternary supramolecular system requires appropriate polytopic organic receptors, which were successfully synthesized. Indeed, the formation of pentanuclear complexes was experimentally evidenced with NMR and ESMS spectra that perfectly reflect the expected pattern. The structural features in the europium pentanuclear complex are highlighted with semiempirical molecular modeling. The present work validates the combinatorial approach leading to the thermodynamically driven formation of tower-like pentanuclear edifices.