1,4,12,15,18,26,31,39-Octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene-5,11,19,25,32,38-hexone;tetrabutylazanium;fluoride | 1186222-66-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1,4,12,15,18,26,31,39-Octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene-5,11,19,25,32,38-hexone;tetrabutylazanium;fluoride
• CAS: 1186222-66-1
• 化学式: C₁₆H₃₆N*C₃₆H₄₂N₈O₆*F
• 分子量: 944.246
• InChiKey: XTSXHHRVCZXQCQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  68
• 可旋转键数：
  12
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  181
• 氢给体数：
  6
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  四丁基氟化铵 、 1,4,12,15,18,26,31,39-Octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene-5,11,19,25,32,38-hexone 以 氘代二甲亚砜 为溶剂， 生成 1,4,12,15,18,26,31,39-Octazapentacyclo[13.13.13.16,10.120,24.133,37]tetratetraconta-6(44),7,9,20,22,24(43),33(42),34,36-nonaene-5,11,19,25,32,38-hexone;tetrabutylazanium;fluoride
  参考文献：
  名称：

  Fluoride: Solution- and Solid-State Structural Binding Probe

  摘要：

  Solid-state and solution studies were performed to determine if F- is encapsulated by anion hosts in both media. X-ray crystal structure determinations were compared with both H-1 and F-19 solution NMR data. Three hosts were studied: (1) two polyamide hosts, one with isophthaloyl spacers and the other with pyridine spacers, and (2) a polythioamide host with pyridine spacers. Binding studies showed that the pyridine-containing amide cryptand shows the highest affinity (K-a > 10(5) in DMSO-d(6)), with the other hosts at least a factor of 10 lower. All of the cryptands appear to encapsulate F- in solution, where a deuterium-exchange reaction with DMSO-d(6) can be monitored by F-19 NMR. Four crystal structures are reported and compared: two For the pyridine-containing free base hosts and two for encapsulated F- complexes of the two amide-based cryptands.

  DOI：

  10.1021/jo901581w