N-[16,17-diamino-6,27,28,38,39-pentakis(1-hydroxyoctylideneamino)-45,49,53,57-tetra(undecyl)-2,9,13,20,24,31,35,42-octaoxatridecacyclo[41.15.1.144,58.03,8.010,56.012,54.014,19.021,52.023,50.025,30.032,48.034,46.036,41]hexaconta-1(59),3(8),4,6,10(56),11,14(19),15,17,21,23(50),25(30),26,28,32,34(46),36(41),37,39,43,47,51,54,58(60)-tetracosaen-5-yl]octanimidic acid | 286839-82-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N-[16,17-diamino-6,27,28,38,39-pentakis(1-hydroxyoctylideneamino)-45,49,53,57-tetra(undecyl)-2,9,13,20,24,31,35,42-octaoxatridecacyclo[41.15.1.144,58.03,8.010,56.012,54.014,19.021,52.023,50.025,30.032,48.034,46.036,41]hexaconta-1(59),3(8),4,6,10(56),11,14(19),15,17,21,23(50),25(30),26,28,32,34(46),36(41),37,39,43,47,51,54,58(60)-tetracosaen-5-yl]octanimidic acid
• CAS: 286839-82-5
• 化学式: C₁₄₄H₂₁₂N₈O₁₄
• 分子量: 2279.31
• InChiKey: CFSZMXFTCNPLNF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  50
• 重原子数：
  166
• 可旋转键数：
  82
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  321
• 氢给体数：
  8
• 氢受体数：
  22

反应信息

• 作为反应物：
  描述：

  N-[16,17-diamino-6,27,28,38,39-pentakis(1-hydroxyoctylideneamino)-45,49,53,57-tetra(undecyl)-2,9,13,20,24,31,35,42-octaoxatridecacyclo[41.15.1.144,58.03,8.010,56.012,54.014,19.021,52.023,50.025,30.032,48.034,46.036,41]hexaconta-1(59),3(8),4,6,10(56),11,14(19),15,17,21,23(50),25(30),26,28,32,34(46),36(41),37,39,43,47,51,54,58(60)-tetracosaen-5-yl]octanimidic acid 、 4-甲酰苄基氨基甲酸叔丁酯 反应 24.0h， 以18%的产率得到C₁₅₇H₂₂₅N₉O₁₆
  参考文献：
  名称：

  Polymer-bound self-folding cavitands

  摘要：

  DOI：

  10.1016/s0040-4020(01)01095-x
• 作为产物：
  描述：

  在 镍 氢气 作用下， 以 甲醇 、 甲苯 为溶剂， 反应 3.0h， 以65%的产率得到N-[16,17-diamino-6,27,28,38,39-pentakis(1-hydroxyoctylideneamino)-45,49,53,57-tetra(undecyl)-2,9,13,20,24,31,35,42-octaoxatridecacyclo[41.15.1.144,58.03,8.010,56.012,54.014,19.021,52.023,50.025,30.032,48.034,46.036,41]hexaconta-1(59),3(8),4,6,10(56),11,14(19),15,17,21,23(50),25(30),26,28,32,34(46),36(41),37,39,43,47,51,54,58(60)-tetracosaen-5-yl]octanimidic acid
  参考文献：
  名称：

  自互补空腔的合成与组装

  摘要：

  具有自互补形状的空腔 (3 和 4) 是通过将金刚烷客体分子共价连接到主体结构的上缘来制备的。作为“自折叠”空腔 2 的亲属，这些新结构具有稳定折叠构象的分子内氢键接缝。它们的自互补形状导致形成具有相当大的动力学和热力学稳定性的非共价二聚体（-ΔG295 = 4.5 kcal/mol for 3a and 6.5 kcal/mol for 4a in p-xylene-d10）。空腔 3 和 4 的二聚反应是可逆的，并受溶剂和温度的控制。二聚化过程在焓上是有利的，熵是相反的，并且伴随着显着的焓-熵补偿发生。

  DOI：

  10.1021/ja993922e

文献信息

• Deep cavitands for anion recognition
  作者：Ulrich Lücking、Dmitry M. Rudkevich、Julius Rebek

  DOI：10.1016/s0040-4039(00)01688-9

  日期：2000.12

  The synthesis of deep cavitands 1 and 2 bearing dipyrrolylquinoxaline walls is presented. Spectroscopy showed that 1 and 2 complex inorganic anions such as F- and CH3C(O)O- in aprotic organic solvents. In addition, the cavity in 2 is capable of hosting neutral guest species-adamantane and cyclohexane derivatives, as well as N-Me quinuclidinium cations-with high kinetic stability of the complexes. (C) 2000 Elsevier Science Ltd. All rights reserved.