36,37,38,39,40-Pentafluoro-6,13,20,27,34-pentaoctyl-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4(40),5,7,9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-3,10,17,24,31-pentol | 1315305-51-1

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 芳基卤化物
• 英文名称: 36,37,38,39,40-Pentafluoro-6,13,20,27,34-pentaoctyl-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4(40),5,7,9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-3,10,17,24,31-pentol
• 英文别名: 36,37,38,39,40-pentafluoro-6,13,20,27,34-pentaoctyl-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4(40),5,7,9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-3,10,17,24,31-pentol
• CAS: 1315305-51-1
• 化学式: C₇₅H₁₀₀F₅N₅O₅
• 分子量: 1246.64
• InChiKey: WKKJHKUIQZPGIW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  26.5
• 重原子数：
  90
• 可旋转键数：
  35
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  163
• 氢给体数：
  5
• 氢受体数：
  15

反应信息

• 作为产物：
  描述：

  2-氟-3-硝基苯甲酸 在 N-溴代丁二酰亚胺(NBS) 、 四(三苯基膦)钯 、 氯化亚砜 、 硫酸 、 铁粉 、 potassium carbonate 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 溶剂黄146 、 N,N-二异丙基乙胺 、 三氟乙酸 、 potassium hydroxide 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 乙醇 、 二氯甲烷 、 水 、 甲苯 为溶剂， 反应 90.5h， 生成 36,37,38,39,40-Pentafluoro-6,13,20,27,34-pentaoctyl-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4(40),5,7,9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-3,10,17,24,31-pentol
  参考文献：
  名称：

  Planar Macrocyclic Fluoropentamers as Supramolecular Organogelators

  摘要：

  Despite their great diversities, 2D-shaped macrocycles that can serve as the organogelators have been surprisingly rare; two planar macrocyclic fluoropentamers designed by us were highly able to gelate organic solvents, largely derived from their strong tendency to form 1D stacked fibrillar structures stabilized by both interplanar H-bonds and pi-pi stacking forces.

  DOI：

  10.1021/ol201361f

文献信息

• Planar Macrocyclic Fluoropentamers as Supramolecular Organogelators
  作者：Changliang Ren、Shengyu Xu、Jun Xu、Hongyu Chen、Huaqiang Zeng

  DOI：10.1021/ol201361f

  日期：2011.8.5

  Despite their great diversities, 2D-shaped macrocycles that can serve as the organogelators have been surprisingly rare; two planar macrocyclic fluoropentamers designed by us were highly able to gelate organic solvents, largely derived from their strong tendency to form 1D stacked fibrillar structures stabilized by both interplanar H-bonds and pi-pi stacking forces.