| 1312747-50-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1312747-50-4
• 化学式: C₂₄H₂₆N₄O₂
• 分子量: 402.496
• InChiKey: FOHZYJZOZOBDPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.99
• 重原子数：
  30.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  88.32
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  在 甲醇 、 三乙胺 、 potassium hydroxide 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 5.0h， 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：

  4,4'-二氨基二苯甲烷 、 6-(N,N-diethylcarbamoyl)pyridine-2-carboxylic acylchloride 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 2-N-[4-[[4-[[6-(diethylcarbamoyl)pyridine-2-carbonyl]amino]phenyl]methyl]phenyl]-6-N,6-N-diethylpyridine-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

• Designing Artificial 3D Helicates: Unprecedented Self-Assembly of Homo-octanuclear Tetrapods with Europium
  作者：Soumaila Zebret、Eliane Vögele、Tomas Klumpler、Josef Hamacek

  DOI：10.1002/chem.201500006

  日期：2015.4.27

  novel homo‐octanuclear helicate, which results from a spatial extension of the central tetranuclear platform. The 3D supramolecular assembly is obtained by complexing europium(III) with a new hexatopic tripodal ligand. The isolated octanuclear helicate is fully characterized by different methods clearly evidencing the structure predicted with molecular modelling. The ligand preorganization plays a

  在这里，我们报告了一种新颖的同核螺旋体的合理设计，制备和表征，这是由于中央四核平台的空间扩展所致。通过将euro（III）与新的六位三脚架配体络合获得3D超分子组装体。分离出的八核螺旋体通过不同的方法得到充分表征，从而清楚地证明了分子建模预测的结构。配体的预组织在成功的自组装过程中起着至关重要的作用，并诱导形成定义明确的三链螺旋结构。在3D支架中容纳功能性镧系元素的原型八角大楼为进一步的应用提供了诱人的前景。
• Synthetic routes to large tripodal organic receptors and the structural characterisation of intermediates
  作者：Soumaila Zebret、Eliane Vögele、Céline Besnard、Josef Hamacek

  DOI：10.1016/j.tet.2015.12.048

  日期：2016.2

  This contribution explores synthetic routes adopted and optimized for the preparation of three new hexatopic tripodal organic ligands designed for Ln(III) complexation. In these ligands, three strands bearing two pyridyldicarbonyl binding moieties are anchored with a small aliphatic triamine. The described synthesis is not straightforward and depends on the nature of the spacer between coordinating moieties. In addition to the characterisation of targeted ligands, the structure of ditopic intermediates is assessed by X-ray crystallography and discussed with respect to the spacer nature. (C) 2015 Elsevier Ltd. All rights reserved.