25,29,33,37-Tetraheptyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetracarboxylic acid | 260541-06-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 25,29,33,37-Tetraheptyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetracarboxylic acid
• 英文别名: 25,29,33,37-tetraheptyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetracarboxylic acid
• CAS: 260541-06-8
• 化学式: C₆₄H₈₀O₁₆
• 分子量: 1105.33
• InChiKey: PQSJBYYTJXOGSH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  19.4
• 重原子数：
  80
• 可旋转键数：
  28
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  223
• 氢给体数：
  4
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  25,29,33,37-Tetraheptyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetracarboxylic acid 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 tetrakis(chlorocarbonyl)cavitand
  参考文献：
  名称：

  Hydrazide as a New Hydrogen-Bonding Motif for Resorcin[4]arene-Based Molecular Capsules

  摘要：

  The resorcin[4]arene-based benzoylhydrazide cavitands formed stable molecular capsules in nonpolar solvents by the eight intermolecular N-H center dot center dot center dot O=C hydrogen bondings, two from each four paired hydrazides, and the four intramolecular O-H2C-O center dot center dot center dot H-N hydrogen bondings on each cavitand. The stability of these molecular capsules depends on the encapsulated guest in the following order: CH3SO3- > CH3CO2- > CH3CH2NH2 center dot HCl approximate to CH3NH2 center dot HCl > (CH3)(4)N+ > toluene > C2D2Cl4.

  DOI：

  10.1021/ol801945p
• 作为产物：
  描述：

  在 sodium hydroxide 、 水 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 16.0h， 以97%的产率得到25,29,33,37-Tetraheptyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetracarboxylic acid
  参考文献：
  名称：

  Hydrazide as a New Hydrogen-Bonding Motif for Resorcin[4]arene-Based Molecular Capsules

  摘要：

  The resorcin[4]arene-based benzoylhydrazide cavitands formed stable molecular capsules in nonpolar solvents by the eight intermolecular N-H center dot center dot center dot O=C hydrogen bondings, two from each four paired hydrazides, and the four intramolecular O-H2C-O center dot center dot center dot H-N hydrogen bondings on each cavitand. The stability of these molecular capsules depends on the encapsulated guest in the following order: CH3SO3- > CH3CO2- > CH3CH2NH2 center dot HCl approximate to CH3NH2 center dot HCl > (CH3)(4)N+ > toluene > C2D2Cl4.

  DOI：

  10.1021/ol801945p

文献信息

• Tunable Capsule Space:  Self-Assembly of Hemispherical Cavitands with Hydrogen-Bonding Linkers
  作者：Masamichi Yamanaka、Kei Ishii、Yoshifumi Yamada、Kenji Kobayashi

  DOI：10.1021/jo061516p

  日期：2006.11.1

  Fine and/or drastic tuning of capsule space has been attained by alteration of the hydrogen-bonding linker and/or hemispherical cavitand, respectively. Two molecules of tetracarboxyl-cavitand 1 or tetrakis-(4-carboxyphenyl)-cavitand 2 as a hemisphere and four molecules of 2-aminopyrimidine (2-AP) or tetrahydro-2-pyrimidinone (THP) as an equatorial hydrogen-bonding linker self-assemble into a capsule [(1)(2)center dot(2-AP)(4)] (3), [(1)(2)center dot(THP)(4)] (4), [(2)(2)center dot(2-AP)(4)] (5), or [(2)(2)center dot(THP)(4)] (6), respectively, via 16 hydrogen bonds. These capsules provide isolated nanospace and can encapsulate one guest molecule (7-13) in solution. Each capsule has a different cavity size and shows particular guest selectivity on the competitive encapsulation experiments.