1,21,23,25-tetrapentyl-7,11,25,28-tetrakis(imidazolylmethyl)-2,20:3,19-dimethano-1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']bis[1,3]benzodioxocine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1,21,23,25-tetrapentyl-7,11,25,28-tetrakis(imidazolylmethyl)-2,20:3,19-dimethano-1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']bis[1,3]benzodioxocine
• 英文别名: 1-[[12,18,39-Tris(imidazol-1-ylmethyl)-25,29,33,37-tetrapentyl-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)-dodecaen-6-yl]methyl]imidazole；1-[[12,18,39-tris(imidazol-1-ylmethyl)-25,29,33,37-tetrapentyl-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)-dodecaen-6-yl]methyl]imidazole
• 化学式: C₆₈H₈₀N₈O₈
• 分子量: 1137.43
• InChiKey: KYBFOVNZFJKMPW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.7
• 重原子数：
  84
• 可旋转键数：
  24
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  145
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  溴己烷 、 1,21,23,25-tetrapentyl-7,11,25,28-tetrakis(imidazolylmethyl)-2,20:3,19-dimethano-1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']bis[1,3]benzodioxocine 以 甲苯 为溶剂， 反应 72.0h， 生成
  参考文献：
  名称：

  Tetrakis（咪唑鎓）大环受体，用于阴离子结合。

  摘要：

  通过双（咪唑鎓）前体化合物的逐步烷基化反应合成了具有可变空腔尺寸的新的（四）咪唑鎓大环受体系统。质子NMR滴定研究表明，大环牢固地结合了卤化物和苯甲酸根阴离子，两个受体系统在竞争性乙腈-水（9：1）溶剂介质中显示出对氟化物的显着选择性。

  DOI：

  10.1039/b510068b
• 作为产物：
  描述：

  咪唑 、 7,11,15,28-tetrakis(bromomethyl)-1,21,23,25-tetrapentyl-2,20:3,19-dimetheno-1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']bis[1,3]benzodioxocin 在 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 以96%的产率得到1,21,23,25-tetrapentyl-7,11,25,28-tetrakis(imidazolylmethyl)-2,20:3,19-dimethano-1H,21H,23H,25H-bis[1,3]dioxocino[5,4-i:5',4'-i']benzo[1,2-d:5,4-d']bis[1,3]benzodioxocine
  参考文献：
  名称：

  Tetrakis（咪唑鎓）大环受体，用于阴离子结合。

  摘要：

  通过双（咪唑鎓）前体化合物的逐步烷基化反应合成了具有可变空腔尺寸的新的（四）咪唑鎓大环受体系统。质子NMR滴定研究表明，大环牢固地结合了卤化物和苯甲酸根阴离子，两个受体系统在竞争性乙腈-水（9：1）溶剂介质中显示出对氟化物的显着选择性。

  DOI：

  10.1039/b510068b

文献信息

• Molecular engineering. Part 7. Cavitands having four aromatic sp2 nitrogens as salt binding ligands
  作者：Kyungsoo Paek、Jaehyung Yoon、Yongju Suh

  DOI：10.1039/b100490p

  日期：——

  Nine new salt binders built on resorcin[4]arene or calix[4]arene and having four aromatic sp2 nitrogens as salt binding ligands were designed and characterized. Structurally rigid cavitands based on resorcin[4]arene showed much higher affinities toward metal cations compared to those based on flexible calix[4]arene. In particular, imidazolylcavitand 7 showed high affinity for alkali metal cations (−ΔG° = 7

  九种基于间苯二酚[4]芳烃或 杯[4]芳烃并具有四个芳香族sp 2 氮 作为盐结合 配体被设计和表征。结构坚固空泡蛋白 基于间苯二酚[4]芳烃显示出更高的对金属的亲和力 阳离子 与那些基于弹性的 杯[4]芳烃。特别是，咪唑基cavitand 7对碱金属阳离子（-Δ ģ °= 7.0-10.9千卡摩尔-1）和pyrazolylcavitand 8显示出对不寻常的高选择性银阳离子，这可能是由于它们的绑定方式不同，分别是嵌套方式与包容方式不同。
• New salt binders whose ligands were composed of four aromatic sp2 nitrogens and purely based on a cavitand
  作者：Jaehyung Yoon、Kyungsoo Paek

  DOI：10.1016/s0040-4039(98)00448-1

  日期：1998.5

  New salt binders whose ligands were composed of four aromatic sp? nitrogens and purely based on a cavitand were efficiently synthesized and characterized. Imidazolylcavitand 3 showed high affinity for picrate salts (-Delta G(degrees)=7.0 similar to 11.0 kcal mol(-1)) and pyrazolylcavitand 4 showed unusual high selectivity for silver picrate. (C) 1998 Elsevier Science Ltd. All rights reserved.
• Tetrakis(imidazolium) macrocyclic receptors for anion binding
  作者：Wallace W. H. Wong、Matthew S. Vickers、Andrew R. Cowley、Rowena L. Paul、Paul D. Beer

  DOI：10.1039/b510068b

  日期：——

  New (tetrakis)imidazolium macrocyclic receptor systems of variable cavity size have been synthesised by stepwise alkylation reactions of bis(imidazolium) precursor compounds. Proton NMR titration studies reveal the macrocycles to strongly bind halide and benzoate anions, with two receptor systems displaying notable selectivity for fluoride in competitive acetonitrile-water (9:1) solvent media.

  通过双（咪唑鎓）前体化合物的逐步烷基化反应合成了具有可变空腔尺寸的新的（四）咪唑鎓大环受体系统。质子NMR滴定研究表明，大环牢固地结合了卤化物和苯甲酸根阴离子，两个受体系统在竞争性乙腈-水（9：1）溶剂介质中显示出对氟化物的显着选择性。