m-TriCyPQ[6] | 1134822-24-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 奎宁环
• 英文名称: m-TriCyPQ[6]
• 英文别名: meta-tricyclopentano cucurbit[6]uril
• CAS: 1134822-24-4
• 化学式: C₄₅H₄₈N₂₄O₁₂
• 分子量: 1117.03
• InChiKey: WUJJAKVNCHBBCS-UHFFFAOYSA-N

物化性质

• 密度：
  2.42±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -2.89
• 重原子数：
  81.0
• 可旋转键数：
  0.0
• 环数：
  21.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  282.6
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为产物：
  描述：

  甘脲 、 1,6:3,4-bis(2-oxapropylene)tetrahydro-3a,6a-propanoimidazo[4,5-d]imidazol-2,5(1H,3H)-dione 在 盐酸 作用下， 以 水 为溶剂， 以20.5%的产率得到m-TriCyPQ[6]
  参考文献：
  名称：

  Crystal structures of three partially cyclopentano-substituted cucurbit[6]urils

  摘要：

  Three new alkyl-substituted cucurbit[6]urils, symmetrical tetracyclopentano cucurbit[6]uril {TCyPO[6]}, meta-tricyclopentano cucurbit[6]uril {m-TriCyPQ[6]} and meta-dicyclopentano cucurbit[6]uril {m-(CyP)(2)Q[6]}, were synthesized by using the controlled synthesis utilizing the readily available dimer of the unsubstituted glycouril, diether of cyclopentano glycoluril and the unsubstituted glycouril. These partial cyclopentano-substituted cucurbit[6]urils were characterized by single-crystal X-ray diffractions. In the crystal structure of compounds 2{TCyPQ[6]}center dot 57H(2)O (1) and {m-TriCyPQ[6]}center dot 23H(2)O (2), both of Q[6]s formed a molecular capsule included water molecules, and the capsules assembled one-dimensional supramolecular chains through the hydrogen bonding. In the crystal structure of compound 2{m-(CyP)(2)Q[6]}center dot(HV)(2+)center dot 4Cl(-)center dot 2(H3O)(+)center dot 44H(2)O (3), a dumbbell shape host-guest inclusion complex N,N-dihexyl-4,4'-bipyridinium(HV2+) with m-(CyP)(2)Q[6] was formed, the m-(CyP)(2)Q[6] host selectively included the alkyl moiety of the guest through the hydrophobic cavity interaction and the ion-dipole interaction. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.10.057