cyclopentanocucurbit[5]uril | 1351282-51-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂卓
• 英文名称: cyclopentanocucurbit[5]uril
• 英文别名: 2,4,6,12,14,16,18,20,22,24,30,32,38,40,46,48,50,52,57,59-Icosazahenicosacyclo[28.26.4.12,24.16,12.132,38.140,46.152,57.01,53.04,53.07,11.07,50.011,48.014,45.016,41.018,37.020,33.022,29.025,29.025,59.033,37.041,45]pentahexacontane-3,15,19,23,49,60,61,62,63,65-decone
• CAS: 1351282-51-3
• 化学式: C₄₅H₅₀N₂₀O₁₀
• 分子量: 1031.02
• InChiKey: RXOKOWGFFMISPI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.3
• 重原子数：
  75
• 可旋转键数：
  0
• 环数：
  20.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  236
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  盐酸 、 cyclopentanocucurbit[5]uril 、 对氨基苯酚 、 zinc(II) chloride 以 水 为溶剂， 以35.1 %的产率得到
  参考文献：
  名称：

  Construction of supramolecular frameworks comprised of fully substituted cyclopentanocucurbit[5]uril and two substituted anilines

  摘要：

  DOI：

  10.1016/j.molstruc.2023.136732
• 作为产物：
  描述：

  cyclopentanoglycoluril 、 聚合甲醛 生成 cyclopentanocucurbit[5]uril
  参考文献：
  名称：

  Coordination of fully substituted cyclopentano cucurbit[5]uril with alkali cation in the presence of tetrachloridezicate anion

  摘要：

  Coordination of fully substituted cyclopentano cucurbit[5]uril (CyP(5)Q[5]) with an alkali cation (A(+)) in the presence of tetrachloridezicate anions was investigated. Single-crystal X-ray diffraction analysis revealed that the CyP(5)Q[5]-Na+ and K+-[ZnCl4](2) -HCl interaction systems yielded an A(+)/Cl @CyP(5)Q[5]/A(+)-type molecular capsule, and that a chloride anion was included in the cavity of the CyP(5)Q[5] molecule. [ZnCl4](2) anions were not involved in direct coordination with the A(+)/Cl @CyP(5)Q[5]/A(+) capsule. The CyP(5)Q[5]-Rb+ and Cs+-[ZnCl4](2) -HCl interaction systems yielded an A(+)/CyP(5)Q[5]/A(+)-type molecular capsule shell, and no chloride anions were included in the cavity of the CyP(5)Q[5] molecule. [ZnCl4](2) anions directly interacted with coordinated Rb+ or Cs+ cations through electrostatic interaction, and [ZnCl4](2) anions in particular played the role of linkers, resulting in the formation of a linear supramolecular assembly center dot center dot center dot[ZnCl4](2) -A+/Cl @CyP(5)Q[5]/A(+)-[ZnCl4](2) -A+/Cl @CyP(5)Q[5]/A(+) center dot center dot center dot. Close inspection revealed that the obtained CyP(5)Q[5]/A(+)-based supramolecular assemblies (A = Na, K, Rb, Cs) presented different porous conformation and could show different absorption properties. (C) 2016 Published by Elsevier B.V.

  DOI：

  10.1016/j.ica.2016.01.041

文献信息

• Coordination of fully substituted cyclopentano cucurbit[5]uril with alkaline earth cations in the presence of tetrachlorozincate anions
  作者：Lian Tong Wei、Yun Qian Zhang、Kai Zhi Zhou、Lin Ling Zhan、Yun Xia Qu、Zhu Tao、Pei Hua Ma

  DOI：10.1016/j.ica.2016.08.029

  日期：2016.11

  In this study, fully substituted cyclopentano cucurbit[5]uril (CyP(5)Q[5]) were coordinated with an alkaline earth cations (AE(2+)) in the presence of tetrachlorozincate anions ([ZnCl4](2-)). Single-crystal X-ray diffraction analysis revealed that the CyP(5)Q[5]-Mg2+-[ZnCl4](2-)-HCl interaction system yielded an Mg2+/Cl-@CyP(5)Q[5]-type molecular bowl, with a chloride anion in the cavity of the CyP(5)Q[5] moiety. The CyP(5)Q[5]-Ca2+ and Sr2+-[ZnCl4](2-)-HCl interaction systems yielded isolated AE(2+)/CyP(5)Q[5]/AE(2+)-type molecular capsules, again with a chloride anion in the CyP(5)Q[5] cavity. A honeycomb effect was evident in all three systems, in which the of the [ZnCl4](2-) anions surround the CyP(5)Q[5] molecules through outer surface interactions between Q[n] and electrostatic interactions with AE(2+) cations, resulting in the formation of porous supramolecular assemblies. Direct coordination between Ba2+ and CyP(5)Q[5] yielded zigzag coordination polymers. The CyP(5)Q[5]/AE(2+)-based supramolecular assemblies (AE = Mg, Ca, Sr, Ba) presented different porous conformations and displayed differential absorption of volatile compounds. (C) 2016 Elsevier B.V. All rights reserved.
• Locating the Cyclopentano Cousins of the Cucurbit[<i>n</i>]uril Family
  作者：Feng Wu、Li-Hui Wu、Xin Xiao、Yun-Qian Zhang、Sai-Feng Xue、Zhu Tao、Anthony I. Day

  DOI：10.1021/jo2021778

  日期：2012.1.6

  The synthesis of the first family of fully substituted cuc-urbit[n]uril is discussed, and the structural features of precursor glycolurils are highlighted in their importance to achieving higher homologues. The members of the family, where n = 5-7, have been fully characterized, and increased binding affinities have been identified for dioxane in CyP(6)Q[6] and adamantyl NH3+ in CyP(7)Q[7]. A higher homologue is indicated but not conclusively identified.
• Metal-induced different structures of four cyclopentanocucurbit[5]uril-based complexes
  作者：Jun Zheng、Ye Meng、Lin Zhang、Xinan Yang、Peihua Ma

  DOI：10.1016/j.ica.2021.120669

  日期：2022.1