Benzene-1,3,5-tricarboxylic acid tris-[(2-isocyano-ethyl)-amide] | 898806-97-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Benzene-1,3,5-tricarboxylic acid tris-[(2-isocyano-ethyl)-amide]
• CAS: 898806-97-8
• 化学式: C₁₈H₁₈N₆O₃
• 分子量: 366.379
• InChiKey: FRMUKQRLSGKUJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.63
• 重原子数：
  27.0
• 可旋转键数：
  9.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  100.38
• 氢给体数：
  3.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  Benzene-1,3,5-tricarboxylic acid tris-[(2-isocyano-ethyl)-amide] 、 N-Methylenisopropylamin 、 以 甲醇 为溶剂， 反应 0.5h， 生成 16,23,30-Trimethoxy-11,35,52-tri(propan-2-yl)-14,32,55-trioxa-5,8,11,35,38,41,46,49,52-nonazaheptacyclo[22.20.11.318,31.13,43.115,19.021,26.028,58]hexaconta-1(44),2,15,17,19(60),21,23,25,28,30,43(56),57-dodecaene-4,9,12,34,37,42,45,50,53-nonone
  参考文献：
  名称：

  Supramolecular Compounds from Multiple Ugi Multicomponent Macrocyclizations:  Peptoid-based Cryptands, Cages, and Cryptophanes

  摘要：

  The first 3-fold multicomponent macrocyclizations of trifunctional building blocks were developed to produce, in one pot, cryptands, cages, and cryptophanes with peptoid tethers carrying additional recognition motifs. The straightforward, efficient, and diversity-oriented fashion by which these complex macromulticycles are obtained is suitable for building combinatorial libraries of synthetic receptors with potential applicability in catalysis and supramolecular and coordination chemistry. The strategy also easily allows creation of asymmetric macromulticyclic cavities, with up to 20 new bonds formed in one pot.

  DOI：

  10.1021/ja060720r
• 作为产物：
  描述：

  均苯三甲酸 在 三乙胺 、 三氟乙酸 、 三氯氧磷 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 55.0h， 生成 Benzene-1,3,5-tricarboxylic acid tris-[(2-isocyano-ethyl)-amide]
  参考文献：
  名称：

  Supramolecular Compounds from Multiple Ugi Multicomponent Macrocyclizations:  Peptoid-based Cryptands, Cages, and Cryptophanes

  摘要：

  The first 3-fold multicomponent macrocyclizations of trifunctional building blocks were developed to produce, in one pot, cryptands, cages, and cryptophanes with peptoid tethers carrying additional recognition motifs. The straightforward, efficient, and diversity-oriented fashion by which these complex macromulticycles are obtained is suitable for building combinatorial libraries of synthetic receptors with potential applicability in catalysis and supramolecular and coordination chemistry. The strategy also easily allows creation of asymmetric macromulticyclic cavities, with up to 20 new bonds formed in one pot.

  DOI：

  10.1021/ja060720r