| 146651-70-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 杂芳族化合物
• CAS: 146651-70-9
• 化学式: C₁₆H₂₆N₆O₅
• 分子量: 382.42
• InChiKey: VPOLJEOANVYHTR-UHFFFAOYSA-N

物化性质

• 密度：
  1.265±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.28
• 重原子数：
  27.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  181.58
• 氢给体数：
  6.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  、 碳酸二乙酯 在 sodium ethanolate 作用下， 以 乙醇 为溶剂， 反应 24.0h， 以50%的产率得到1-[[3,4-Di(propan-2-yl)-5-[(2,4,6-trioxo-1,3,5-triazinan-1-yl)methyl]furan-2-yl]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
• 作为产物：
  描述：

  3,4-diisopropyl-hexane-2,5-dione 在 palladium dihydroxide N-溴代丁二酰亚胺(NBS) 、 sodium azide 、 过氧化氢苯甲酰 、 氢气 、 对甲苯磺酸 作用下， 以 甲醇 、 四氯化碳 、 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 21.0h， 生成
  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