perhydroxycucurbit[5]uril | 1419964-85-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: perhydroxycucurbit[5]uril
• 英文别名: 2,22,26,27,31,32,36,37,41,42-Decahydroxy-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49,50-decone
• CAS: 1419964-85-4
• 化学式: C₃₀H₃₀N₂₀O₂₀
• 分子量: 990.69
• InChiKey: ZRLPGVCGGUOUJH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -13.4
• 重原子数：
  70
• 可旋转键数：
  0
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  438
• 氢给体数：
  10
• 氢受体数：
  20

反应信息

• 作为反应物：
  描述：

  phosphomolybdic acid 、 perhydroxycucurbit[5]uril 以 水 为溶剂， 以31%的产率得到
  参考文献：
  名称：

  [PMo ₁₂ O ₄₀ ] ^3– ‐Induced Perhydroxycucurbit[5]uril‐Based Porous Supramolecular Assemblies

  摘要：

  AbstractWe prepared two new types of (HO)10Q[5]‐based supramolecular assemblies by using the [PMo12O40]3– anion as a structure inducer. Single‐crystal X‐ray diffraction analysis revealed that these two types of (HO)10Q[5]/[PMo12O40]3– hydrides were constructed from (HO)10Q[5]/[PMo12O40]3–‐based 2D networks in which [PMo12O40]3– plays a key rule in attracting (HO)10Q[5] molecules through (1) classical hydrogen bonding of the functionalized hydroxy groups on the back of the (HO)10Q[5] molecules, (2) unusual hydrogen bonding of the methylene groups on the back of the (HO)10Q[5] molecules, and (3) interaction between electron‐deficient carbon sites of the carbonyl groups of the (HO)10Q[5] molecules with electron‐rich oxygen sites of the Mo–O groups from the [PMo12O40]3– anions. An additional electrostatic interaction could exist in K+‐coordinated (HO)10Q[5] complexes.

  DOI：

  10.1002/ejic.201301111

文献信息

• Supramolecular self-assemblies of perhydroxycucurbit[5]uril with Keggin-type heteropolyacids
  作者：Yu-Mei Nie、Long Cao、Wen Xia、Chao Zhang、Yun-Qian Zhang、Zhu Tao

  DOI：10.1016/j.inoche.2021.108706

  日期：2021.8

  interactions of (HO)10Q[5] including: (1) typical hydrogen bonding by hydroxyl groups and atypical hydrogen bonding by methylene on the outer surface of (HO)10Q[5]; (2) dipole interaction between the positively charged methylene or carbonyl carbon atoms of (HO)10Q[5] and the negatively charged oxygen atoms of the HPAs; (3) The electrostatic interaction between the (HO)10Q[5]/metal cations and the HPAs anions

  我们报告了基于全羟基葫芦 [5] 脲 (H2O) 10 Q[5]}、Keggin 型杂多酸 (HPA) 和钾或钡阳离子的三种超分子自组装体的制备和单晶 X 射线衍射分析。晶体学数据显示，所有 3D 自组装体均由由 (HO) 10 Q[5]/K +或 (HO) 10 Q[5]/Ba 2+复合阳离子和 HPAs 阴离子组成的一堆 2D 层状结构构成。虽然二维层状结构存在差异，但所有驱动力都来自 ( ) 10 Q[5]的外表面相互作用，包括：(1) 羟基的典型氢键和亚甲基外表面的非典型氢键。 (HO)10问[5]；(2) (HO) 10 Q[5]带正电荷的亚甲基或羰基碳原子与 HPAs 带负电荷的氧原子之间的偶极相互作用；(3) (HO) 10 Q[5]/金属阳离子与HPA阴离子之间的静电相互作用在自组装中起主要作用。