Octaethyl 61,65,69,73-tetra(undecyl)-2,13,17,28,32,43,47,58-octaoxa-6,9,21,24,36,39,51,54-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3(12),4,6,8,10,14,16(70),18(27),19,21,23,25,29,31(66),33(42),34,36,38,40,44(64),45,48(57),49,51,53,55,59,62,67,71,74(76)-dotriacontaene-7,8,22,23,37,38,52,53-octacarboxylate | 229171-55-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Octaethyl 61,65,69,73-tetra(undecyl)-2,13,17,28,32,43,47,58-octaoxa-6,9,21,24,36,39,51,54-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3(12),4,6,8,10,14,16(70),18(27),19,21,23,25,29,31(66),33(42),34,36,38,40,44(64),45,48(57),49,51,53,55,59,62,67,71,74(76)-dotriacontaene-7,8,22,23,37,38,52,53-octacarboxylate
• CAS: 229171-55-5
• 化学式: C₁₂₈H₁₅₂N₈O₂₄
• 分子量: 2186.65
• InChiKey: WBRPUGXCOGJQSR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  36.8
• 重原子数：
  160
• 可旋转键数：
  64
• 环数：
  17.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  387
• 氢给体数：
  0
• 氢受体数：
  32

反应信息

• 作为反应物：
  描述：

  Octaethyl 61,65,69,73-tetra(undecyl)-2,13,17,28,32,43,47,58-octaoxa-6,9,21,24,36,39,51,54-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3(12),4,6,8,10,14,16(70),18(27),19,21,23,25,29,31(66),33(42),34,36,38,40,44(64),45,48(57),49,51,53,55,59,62,67,71,74(76)-dotriacontaene-7,8,22,23,37,38,52,53-octacarboxylate 在 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以100%的产率得到61,65,69,73-Tetra(undecyl)-2,13,17,28,32,43,47,58-octaoxa-6,9,21,24,36,39,51,54-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3(12),4,6,8,10,14,16(70),18(27),19,21,23,25,29,31(66),33(42),34,36,38,40,44(64),45,48(57),49,51,53,55,59,62,67,71,74(76)-dotriacontaene-7,8,22,23,37,38,52,53-octacarboxylic acid
  参考文献：
  名称：

  Deeper Cavitands

  摘要：

  DOI：

  10.1021/jo990209z
• 作为产物：
  描述：

  二氧代琥珀酸二乙酯 、 (17s,18s,19s,20s)-3⁴,3⁵,7⁴,7⁵,11⁴,11⁵,15⁴,15⁵-octaamino-17,18,19,20-tetraundecyl-2,4,6,8,10,12,14,16-octaoxa-3,7,11,15(1,2),1,5,9,13(1,2,4,5)-octabenzenapentacyclo[11.3.1.1^1,5.1^5,9.1^9,13]icosaphane 以 苯 为溶剂， 反应 16.0h， 生成 Octaethyl 61,65,69,73-tetra(undecyl)-2,13,17,28,32,43,47,58-octaoxa-6,9,21,24,36,39,51,54-octazaheptadecacyclo[57.15.1.160,74.03,12.05,10.014,72.016,70.018,27.020,25.029,68.031,66.033,42.035,40.044,64.046,62.048,57.050,55]hexaheptaconta-1(75),3(12),4,6,8,10,14,16(70),18(27),19,21,23,25,29,31(66),33(42),34,36,38,40,44(64),45,48(57),49,51,53,55,59,62,67,71,74(76)-dotriacontaene-7,8,22,23,37,38,52,53-octacarboxylate
  参考文献：
  名称：

  Deeper Cavitands

  摘要：

  DOI：

  10.1021/jo990209z

文献信息

• Velcrands with Snaps and Their Conformational Control
  作者：Fabio C. Tucci、Dmitry M. Rudkevich、Julius Rebek, Jr.

  DOI：10.1002/(sici)1521-3765(20000317)6:6<1007::aid-chem1007>3.0.co;2-a

  日期：2000.3.17

  extended pi surfaces stabilize the dimer similar to velcrands, while eight hydrogen bonds act like snaps to hold the molecules together. The self-complementary array of hydrogen bonding sites were incorporated on the upper rim of a resorcinarene-based cavitand. A dramatic reorganization of shape and size of the internal cavity was manifested through changes in solvent polarity. Specifically, the equilibrium

  制备了一类新颖的自折叠绒布，它们通过分子间作用力而二聚化。扩展的pi表面上的疏溶剂相互作用使二聚体类似于velcrands稳定下来，而八个氢键的作用就像是按扣，将分子固定在一起。氢键结合位点的自互补阵列结合在基于间苯二烯的cavitand的上缘上。通过改变溶剂极性可以明显改变内部腔的形状和大小。具体而言，可以在芳族溶剂（或CDCl3）和[D6] DMSO的混合物中控制延伸表面（D2d对称）和深腔（C4v对称）之间的平衡。构象和二聚体基序的转换非常适合于非共价聚合物材料的组装。
• Deeper Cavitands
  作者：Fabio C. Tucci、Dmitry M. Rudkevich、Julius Rebek

  DOI：10.1021/jo990209z

  日期：1999.6.1