| 1438427-27-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• CAS: 1438427-27-0
• 化学式: C₃₈H₃₀F₁₀N₄
• 分子量: 732.667
• InChiKey: CMJDELPUCNXDRN-GTXVXJEKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.06
• 重原子数：
  52.0
• 可旋转键数：
  2.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  63.16
• 氢给体数：
  4.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  2',3',4',5',6'-五氟苯乙酮 在 三氟化硼乙醚 、 三氟乙酸 作用下， 反应 17.0h， 生成 、
  参考文献：
  名称：

  Quantification of Nitrate−π Interactions and Selective Transport of Nitrate Using Calix[4]pyrroles with Two Aromatic Walls

  摘要：

  Herein we disclose the results investigations regarding the interactions between the biologically relevant nitrate oxoanion and several "two-wall" aryl-extended calix[4]pyrroles. There exists a clear relationship between the electronic nature of the aromatic walls of the calix[4]pyrroles and the stability of the nitrate subset of calix[4]pyrrole complex. This suggests that NO3--pi interactions have an important electrostatic component. We provide energetic estimates for the interaction of nitrate with several phenyl derivatives. Additionally, we report solid-state evidence for a preferred binding geometry of the nitrate anion included in the calix[4]pyrroles. Finally, the "two-wall" aryl-extended calix[4]-pyrroles show excellent activity in ion transport through lipid-based lamellar membranes. Notably the best anion transporters are highly selective for transport of nitrate over other anions.

  DOI：

  10.1021/ja4021793