| 1417440-26-6

• 分子结构分类: 有机化合物 - 有机氧化合物
• CAS: 1417440-26-6
• 化学式: CNS*C₈H₂₀N*C₁₈H₈Cl₂N₆O₄
• 分子量: 631.543
• InChiKey: BRKBLHIGSBVOFJ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  6.74
• 重原子数：
  42.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  138.05
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为产物：
  描述：

  potassium thioacyanate 、 N,N,N,N-tetraethylammonium tetrafluoroborate 、 tetraoxocalix[2]arene[2]triazine 以 正己烷 、 丙酮 为溶剂， 生成
  参考文献：
  名称：

  Anion−π Interactions: Generality, Binding Strength, and Structure

  摘要：

  Anion-pi interactions have been systematically studied using tetraoxacalix[2]arene[2]triazine 1, an electron-deficient and cavity self-tunable macrocyclic host, as an electron-neutral molecular probe. As revealed by electrospray ionization mass spectrometry (ESI-MS), fluorescence titration and X-ray crystallography, tetraoxacalix[2]arene[2]triazine has been found to form 1:1 complexes with four typical polyatomic anions of different geometries and shapes in the gaseous phase, in solution, and in the solid state. The association constants for the formation of anion-pi complexes in acetonitrile are in the range of 239 to 16950 M-1, following the order of 1 center dot NO3- > 1.BF4- > 1.PF6- > 1.SCN-. X-ray molecular structures of the complexes showed that two opposing triazine rings of tetraoxacalix[2]arene[2]triazine act as a pair of tweezers to interact with the included anions through cooperative anion-pi and lone-pair electron-g interactions. The generality of anion-pi interactions and diverse anion-pi interaction motifs can provide a new dimension in the study of molecular recognition and self-assembly. Moreover, this study potentiates the effect of anion-pi interactions in chemical and biological systems, especially those involving anion and electron-deficient aromatic species.

  DOI：

  10.1021/ja310834w