hexacyclohexanocucurbit[6]uril | 868751-94-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: hexacyclohexanocucurbit[6]uril
• 英文别名: cyclohexanocucurbit[6]uril；Cy6Q[6]；CB*[6]；hexacyclohexano-CB[6]；7,9,11,13,20,22,29,31,38,40,47,49,51,53,55,57,59,61,63,70,72,74,75,77-Tetracosazapentacosacyclo[38.34.4.17,75.113,20.122,29.131,38.147,74.163,70.01,6.06,72.09,69.011,64.014,19.014,61.019,59.023,28.023,57.028,55.032,37.032,53.037,51.041,46.041,49.046,77.064,69]tetraoctacontane-10,48,52,56,60,73,78,79,81,82,83,84-dodecone
• CAS: 868751-94-4；406498-91-7
• 化学式: C₆₀H₇₂N₂₄O₁₂
• 分子量: 1321.39
• InChiKey: SFVKSBRPINOTTI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.8
• 重原子数：
  96
• 可旋转键数：
  0
• 环数：
  24.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  283
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  1,1′-bibutyl-4,4′-bipyridinium dibromide 、 hexacyclohexanocucurbit[6]uril 以 重水 为溶剂， 生成
  参考文献：
  名称：

  The Binding Interactions between Cyclohexanocucurbit[6]uril and Alkyl Viologens Give Rise to a Range of Diverse Structures in the Solid and the Solution Phases

  摘要：

  The binding interactions between the cyclohexanocucurbit[6]uril (Cy6CB6) host and a series of dialkyl-4,4'-bipyridinium (viologen) dicationic guests were investigated in the solution phase, using H-1 NMR spectroscopy, and in the solid phase, using X-ray diffraction methods. In D2O solution, methyl viologen (MV2+) and ethyl viologen (EV2+) form 1:1 complexes in which the bipyridinium aromatic nucleus is partially included inside the Cy6CB6 cavity. Propyl viologen (PV2+), butyl viologen (BV2+), pentyl viologen (FV2+), and heptyl viologen (HV2+) form 2:1 complexes with Cy6CB6, in which each of the viologen aliphatic chains is included by a host molecule. In the solid state, EV2+ forms a polypseudorotaxane via pseudorotaxane interdigitation of Cy6CB6 hosts. The PV2+ guest forms a dumbbell-shaped structure with a Cy6CB6 host residing over each of the terminal propyl groups of the guest. In contrast to this, the BV2+ guest and Cy6CB6 form a different polypseudorotaxane structure in which dumbbell-shaped structures, formed by two host molecules interacting with a single guest, are interconnected through metal-host coordination.

  DOI：

  10.1021/acs.joc.5b01557
• 作为产物：
  描述：

  Cyclohexandiondiurein 在 盐酸 、 聚合甲醛 、 硫酸 作用下，