Tetrakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 37,38,39,40-tetrazapentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(36),6,8,10(40),15,17,19(39),24(38),25,27,33(37),34-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate | 1094169-03-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: Tetrakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 37,38,39,40-tetrazapentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(36),6,8,10(40),15,17,19(39),24(38),25,27,33(37),34-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate
• 英文别名: tetrakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 37,38,39,40-tetrazapentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(36),6,8,10(40),15,17,19(39),24(38),25,27,33(37),34-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate
• CAS: 1094169-03-5
• 化学式: C₆₈H₆₈N₄O₂₀
• 分子量: 1261.3
• InChiKey: SLCHSIDYUOZXJJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  92
• 可旋转键数：
  44
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  268
• 氢给体数：
  0
• 氢受体数：
  24

反应信息

• 作为产物：
  描述：

  在 吡啶 、 copper(II) acetate monohydrate 作用下， 反应 22.0h， 以24%的产率得到Tetrakis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 37,38,39,40-tetrazapentacyclo[31.3.1.16,10.115,19.124,28]tetraconta-1(36),6,8,10(40),15,17,19(39),24(38),25,27,33(37),34-dodecaen-2,4,11,13,20,22,29,31-octayne-8,17,26,35-tetracarboxylate
  参考文献：
  名称：

  Solvophobically driven self-association of a butadiyne-bridged pyridine macrocycle

  摘要：

  A butadiyne-bridged square-shaped pyridinophane 2b having ester groups derived from triethylene glycol monomethyl ether was prepared and its self-assembling properties were investigated to assess the repulsive dipole-dipole interaction in less polar solvent and solvophobic driving force in polar solvents. Concentration-dependent (1)H NMR spectra showed that whereas 2b did not self assemble in chloroform-d. it did in polar solvents consisting of chloroform-d and methanol-d(4) (4:6 to 6:4) with increasing association constants with the increasing methanol-d(4) composition. Comparison of the free energies of association with those of the previously reported benzene macrocycle 1b indicates that solvophobically induced self-association of 2b is more promoted than 1b. The reasons for this difference are discussed from both enthalpy and entropy points of view. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2008.08.058

文献信息

• Solvophobically driven self-association of a butadiyne-bridged pyridine macrocycle
  作者：Motohiro Sonoda、Yui Yamaguchi、Kazukuni Tahara、Keiji Hirose、Yoshito Tobe

  DOI：10.1016/j.tet.2008.08.058

  日期：2008.12

  A butadiyne-bridged square-shaped pyridinophane 2b having ester groups derived from triethylene glycol monomethyl ether was prepared and its self-assembling properties were investigated to assess the repulsive dipole-dipole interaction in less polar solvent and solvophobic driving force in polar solvents. Concentration-dependent (1)H NMR spectra showed that whereas 2b did not self assemble in chloroform-d. it did in polar solvents consisting of chloroform-d and methanol-d(4) (4:6 to 6:4) with increasing association constants with the increasing methanol-d(4) composition. Comparison of the free energies of association with those of the previously reported benzene macrocycle 1b indicates that solvophobically induced self-association of 2b is more promoted than 1b. The reasons for this difference are discussed from both enthalpy and entropy points of view. (C) 2008 Elsevier Ltd. All rights reserved.