| 1254578-49-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• CAS: 1254578-49-8
• 化学式: C₇₂H₆₂O₁₀P₂
• 分子量: 1149.23
• InChiKey: ZPWVBQJGCGDPNK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.46
• 重原子数：
  84.0
• 可旋转键数：
  14.0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  151.98
• 氢给体数：
  4.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  在 间氯过氧苯甲酸 作用下， 以 氯仿 为溶剂， 反应 1.0h， 以61%的产率得到
  参考文献：
  名称：

  Restricted Guest Tumbling in Phosphorylated Self-Assembled Capsules

  摘要：

  ABii diphosphonatocavitands self-assemble in chloroform solution to form dimeric molecular capsules. The molecular capsules can incarcerate an N-methylpyridinium or N-methylpicolinium guest. We have demonstrated that the supramolecular assembly acts as a molecular rotor as a result of the restricted motion of the guest inside the molecular cavity. In the solid state, X-ray diffraction analysis of the free host showed that two cavitands interact through strong hydrogen bonds to give the supramolecular self-assembled capsule. The solid-state structure of the N-methylpicolinium complex is comparable to that of the free host and indicates that the guest is not a prerequisite for the formation of the capsule. DOSY NMR studies provided a definitive argument for the formation of the free and complexed supramolecular capsule in CDCl3 solution. In solution, the tumbling of the N-methylpyridinium and N-methylpicolinium guests about the equatorial axes of the host can be frozen and differs by the respective energy barriers, with the larger picolinium substrate having a larger value (Delta G(double dagger) = 69.7 kJ mol(-1)) than the shorter pyridinium guest (Delta G(double dagger) = 44.8 kJ mol(-1)). This behavior corresponds to the restricted rotation of a rotator in a supramolecular rotor.

  DOI：

  10.1021/ja104388t