1-[[2,4-Di(propan-2-yl)-5-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)methyl]phenyl]methyl]-1,3,5-triazinane-2,4,6-trione | 131296-09-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 1-[[2,4-Di(propan-2-yl)-5-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)methyl]phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
• 英文别名: 1-[[2,4-di(propan-2-yl)-5-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)methyl]phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
• CAS: 131296-09-8
• 化学式: C₂₀H₂₄N₆O₆
• 分子量: 444.447
• InChiKey: MZHABMCXEVESQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  157
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  、 碳酸二乙酯 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 24.0h， 以48%的产率得到1-[[2,4-Di(propan-2-yl)-5-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)methyl]phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
  参考文献：
  名称：

  Molecular self-assembly through hydrogen bonding: aggregation of five molecules to form a discrete supramolecular structure

  摘要：

  This article describes reactions of the trivalent melamine derivatives C6H3-1,3,5-[CONHC6H4-3-N(CH2C6H4-4-C(CH3)3) COC6H3-2-(NHC3N3(NH2)(NHCH2CH2C(CH3)3))-5-Br]3 (hubM3) and (CH3)3COC(O)NHC[CH2O(CH2) 3-SCH2C(O)NHC6H4-2-NHC3N3(NH2)(NH(CH2)2C(CH3)3)]3 (trisM3) with the bivalent isocyanurate derivatives C6H2-1,5-[CH(CH3)2]2-2,4-[CH2NC(O)NHC(O)NHC(O)]2 (benzCA2) and C4O-2,5-[CH(CH3)2]2-3,4-[CH2NC(O)NHC(O)-NHC(O)]2 (furanCA2) in CHCl3 to afford a series of supramolecular aggregates containing 2 equiv of the tris melamine and 3 equiv of the bis cyanurate (2 + 3 complexes). These complexes consist of two parallel hydrogen-bonded lattices that incorporate 36 hydrogen bonds. The structures have been characterized by H-1 NMR, C-13 NMR, and UV spectroscopies, gel permeation chromatography, and vapor pressure osmometry. These techniques demonstrate that the 2 + 3 aggregates in CHCl3 solution are stable and structurally well-defined. hubM3 is more rigid than trisM3. This difference in rigidity is used to probe the relationship between the molecular structure of the trivalent melamine derivative and the geometry and stability of the resulting aggregate. (hubM3)2(benzCA2)3 and (hubM3)2(furanCA2)3 each seem to exist in one isomeric form; (trisM3)2(benzCA2)3 and (trisM3)2(furanCA2)3 are both mixtures of isomers (due, probably, to the relative flexibility of the arms of trisM3).

  DOI：

  10.1021/ja00057a015

文献信息

• Molecular self-assembly through hydrogen bonding: aggregation of five molecules to form a discrete supramolecular structure
  作者：Christopher T. Seto、John P. Mathias、George M. Whitesides

  DOI：10.1021/ja00057a015

  日期：1993.2

  This article describes reactions of the trivalent melamine derivatives C6H3-1,3,5-[CONHC6H4-3-N(CH2C6H4-4-C(CH3)3) COC6H3-2-(NHC3N3(NH2)(NHCH2CH2C(CH3)3))-5-Br]3 (hubM3) and (CH3)3COC(O)NHC[CH2O(CH2) 3-SCH2C(O)NHC6H4-2-NHC3N3(NH2)(NH(CH2)2C(CH3)3)]3 (trisM3) with the bivalent isocyanurate derivatives C6H2-1,5-[CH(CH3)2]2-2,4-[CH2NC(O)NHC(O)NHC(O)]2 (benzCA2) and C4O-2,5-[CH(CH3)2]2-3,4-[CH2NC(O)NHC(O)-NHC(O)]2 (furanCA2) in CHCl3 to afford a series of supramolecular aggregates containing 2 equiv of the tris melamine and 3 equiv of the bis cyanurate (2 + 3 complexes). These complexes consist of two parallel hydrogen-bonded lattices that incorporate 36 hydrogen bonds. The structures have been characterized by H-1 NMR, C-13 NMR, and UV spectroscopies, gel permeation chromatography, and vapor pressure osmometry. These techniques demonstrate that the 2 + 3 aggregates in CHCl3 solution are stable and structurally well-defined. hubM3 is more rigid than trisM3. This difference in rigidity is used to probe the relationship between the molecular structure of the trivalent melamine derivative and the geometry and stability of the resulting aggregate. (hubM3)2(benzCA2)3 and (hubM3)2(furanCA2)3 each seem to exist in one isomeric form; (trisM3)2(benzCA2)3 and (trisM3)2(furanCA2)3 are both mixtures of isomers (due, probably, to the relative flexibility of the arms of trisM3).