1,4,12,15,23,26,29,37,42,50,53,54,55,56-Tetradecazahexacyclo[24.13.13.16,10.117,21.131,35.144,48]hexapentaconta-6,8,10(56),17(55),18,20,31,33,35(54),44(53),45,47-dodecaene-5,11,16,22,30,36,43,49-octone | 1429508-51-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 1,4,12,15,23,26,29,37,42,50,53,54,55,56-Tetradecazahexacyclo[24.13.13.16,10.117,21.131,35.144,48]hexapentaconta-6,8,10(56),17(55),18,20,31,33,35(54),44(53),45,47-dodecaene-5,11,16,22,30,36,43,49-octone
• CAS: 1429508-51-9
• 化学式: C₄₂H₄₈N₁₄O₈
• 分子量: 876.932
• InChiKey: DLKCOBZMLBMOKH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  64
• 可旋转键数：
  0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  291
• 氢给体数：
  8
• 氢受体数：
  14

反应信息

• 作为反应物：
  描述：

  1,4,12,15,23,26,29,37,42,50,53,54,55,56-Tetradecazahexacyclo[24.13.13.16,10.117,21.131,35.144,48]hexapentaconta-6,8,10(56),17(55),18,20,31,33,35(54),44(53),45,47-dodecaene-5,11,16,22,30,36,43,49-octone 在 四乙基氯化铵 作用下， 以 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Alfred Werner’s expanded legacy: Anion and metal ion coordination in an unsymmetrical, octaamido cryptand

  摘要：

  An unsymmetrical cryptand host, 1, was synthesized by a simple three-step strategy using two basic building blocks, tren and 2,6-diacetylpyridine, with ethylenediamine as a connecting fragment. The cryptand, originally synthesized as a host for anions, binds both anions and metal ions as observed crystallographically for the chloride, dihydrogen phosphate, and nickel(11) complexes. The host consists of two bridges containing a single diamidopyridine group plus a third, longer bridge containing two diamidopyridine groups linked through the ethylene spacer. In the chloride complex, the anion is held within the relatively planar simple tetraamidopyridine macrocyclic unit by four hydrogen bonds. In the dihydrogen phosphate complex, the host is diprotonated, and the two single diamidopyridine spacers fold so that the pyridines stack with pi-pi interactions. The longer tetraamido dipyridine bridge forms a rounded "handle" in the opposite direction with a tetrameric cluster consisting of two linked dihydrogen phosphate ions and two water molecules inside the circular handle. The new host shows only moderate binding affinity toward most of the anions tested in DMSO-d(6). In its doubly deprotonated form, the cryptand forms a nickel(11) complex, in which the metal ion is held in a pincer-like fashion by one of the diamidopyridine units in the longer chain. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.08.042
• 作为产物：
  描述：

  吡啶-2.6-二羧酸二甲酯 以 甲醇 为溶剂， 反应 336.0h， 生成 1,4,12,15,23,26,29,37,42,50,53,54,55,56-Tetradecazahexacyclo[24.13.13.16,10.117,21.131,35.144,48]hexapentaconta-6,8,10(56),17(55),18,20,31,33,35(54),44(53),45,47-dodecaene-5,11,16,22,30,36,43,49-octone
  参考文献：
  名称：

  Alfred Werner’s expanded legacy: Anion and metal ion coordination in an unsymmetrical, octaamido cryptand

  摘要：

  An unsymmetrical cryptand host, 1, was synthesized by a simple three-step strategy using two basic building blocks, tren and 2,6-diacetylpyridine, with ethylenediamine as a connecting fragment. The cryptand, originally synthesized as a host for anions, binds both anions and metal ions as observed crystallographically for the chloride, dihydrogen phosphate, and nickel(11) complexes. The host consists of two bridges containing a single diamidopyridine group plus a third, longer bridge containing two diamidopyridine groups linked through the ethylene spacer. In the chloride complex, the anion is held within the relatively planar simple tetraamidopyridine macrocyclic unit by four hydrogen bonds. In the dihydrogen phosphate complex, the host is diprotonated, and the two single diamidopyridine spacers fold so that the pyridines stack with pi-pi interactions. The longer tetraamido dipyridine bridge forms a rounded "handle" in the opposite direction with a tetrameric cluster consisting of two linked dihydrogen phosphate ions and two water molecules inside the circular handle. The new host shows only moderate binding affinity toward most of the anions tested in DMSO-d(6). In its doubly deprotonated form, the cryptand forms a nickel(11) complex, in which the metal ion is held in a pincer-like fashion by one of the diamidopyridine units in the longer chain. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2012.08.042