3,4,12,13,17,18,26,27,30,31,39,40-Dodecaethyl-42,43,44,45,47,48,50-heptazaundecacyclo[13.13.13.12,5.16,10.111,14.116,19.120,24.125,28.129,32.133,37.138,41]pentaconta-2,4,6(49),7,9,11,13,16,18,20,22,24(46),25,27,29,31,33(43),34,36,38,40-henicosaene | 1012041-53-0

• 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: 3,4,12,13,17,18,26,27,30,31,39,40-Dodecaethyl-42,43,44,45,47,48,50-heptazaundecacyclo[13.13.13.12,5.16,10.111,14.116,19.120,24.125,28.129,32.133,37.138,41]pentaconta-2,4,6(49),7,9,11,13,16,18,20,22,24(46),25,27,29,31,33(43),34,36,38,40-henicosaene
• 英文别名: 3,4,12,13,17,18,26,27,30,31,39,40-dodecaethyl-42,43,44,45,47,48,50-heptazaundecacyclo[13.13.13.12,5.16,10.111,14.116,19.120,24.125,28.129,32.133,37.138,41]pentaconta-2,4,6(49),7,9,11,13,16,18,20,22,24(46),25,27,29,31,33(43),34,36,38,40-henicosaene
• CAS: 1012041-53-0
• 化学式: C₆₇H₇₉N₇
• 分子量: 982.411
• InChiKey: XXMOEWNCFRVVIL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.3
• 重原子数：
  74
• 可旋转键数：
  12
• 环数：
  12.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  108
• 氢给体数：
  6
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  1,3-bis(3,4-diethylpyrrol-2-yl)benzene 、 5,5'-(pyridine-2,6-diyl)bis(3,4-diethyl-1H-pyrrole-2-carbaldehyde) 在 盐酸 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以71%的产率得到
  参考文献：
  名称：

  Cryptand-like Porphyrinoid Assembled with Three Dipyrrylpyridine Chains:  Synthesis, Structure, and Homotropic Positive Allosteric Binding of Carboxylic Acids

  摘要：

  Cryptand-like porphyrinoid assembled with three 2,6-dipyrrlpyridine chains binds alcohol at each molecular crevice in the C(3h) symmetric conformation through three hydrogen bondings. This receptor binds dichloroacetic add at each crevice in the D(3) symmetric conformation, where strong positive allosteric effect was observed on the basis of the Hill plot with a Hill coefficient (n = 2.7 +/- 0.2), and the association constant (log K = 13.6 +/- 1.8). Ligand binding at the first crevice enhances polarization of the pi-conjugated chain to make pyrrole more acidic at the second crevice and pyridine more basic at the third crevice.

  DOI：

  10.1021/ja710424n