Tetrakis(3-methylbutyl) 3,11,19,27-tetrahydroxy-2,4,10,12,18,20,26,28-octazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),2,5(36),6,8,10,13(35),14,16,19,21,23,25(34),27,29,31-hexadecaene-7,15,23,31-tetracarboxylate | 1374651-07-6

• 分子结构分类: 有机化合物 - 苯类化合物
• 英文名称: Tetrakis(3-methylbutyl) 3,11,19,27-tetrahydroxy-2,4,10,12,18,20,26,28-octazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),2,5(36),6,8,10,13(35),14,16,19,21,23,25(34),27,29,31-hexadecaene-7,15,23,31-tetracarboxylate
• 英文别名: tetrakis(3-methylbutyl) 3,11,19,27-tetrahydroxy-2,4,10,12,18,20,26,28-octazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),2,5(36),6,8,10,13(35),14,16,19,21,23,25(34),27,29,31-hexadecaene-7,15,23,31-tetracarboxylate
• CAS: 1374651-07-6
• 化学式: C₅₂H₆₄N₈O₁₂
• 分子量: 993.127
• InChiKey: LMFFBJYJNWPOMF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.7
• 重原子数：
  72
• 可旋转键数：
  20
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  301
• 氢给体数：
  8
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  3,5-二硝基苯甲酸 在 氯化亚砜 、 palladium 10% on activated carbon 、 氢气 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， -75.0~70.0 ℃ 、4.0 Pa 条件下， 反应 23.0h， 生成 Tetrakis(3-methylbutyl) 3,11,19,27-tetrahydroxy-2,4,10,12,18,20,26,28-octazapentacyclo[27.3.1.15,9.113,17.121,25]hexatriaconta-1(33),2,5(36),6,8,10,13(35),14,16,19,21,23,25(34),27,29,31-hexadecaene-7,15,23,31-tetracarboxylate
  参考文献：
  名称：

  One-Pot Formation of Aromatic Tetraurea Macrocycles

  摘要：

  Treating derivatives of m-phenylenediamine having different electron-richness and reactivities with triphosgene in the presence of triethylamine led to aromatic tetraurea rnacrocycles in high yields. Factors important for efficiently forming these macrocycles include the molar ratio (2:1) between the diamine and triphosgene, reaction temperature (-75 degrees C), and solvent (CH2Cl2). By controlling the order and rate for adding diamines, tetraurea macrocycles consisting of two different types of monomeric residues have also been obtained in high yields.

  DOI：

  10.1021/ol300684j

文献信息

• One-Pot Formation of Aromatic Tetraurea Macrocycles
  作者：Zehui Wu、Ting Hu、Lan He、Bing Gong

  DOI：10.1021/ol300684j

  日期：2012.5.18

  Treating derivatives of m-phenylenediamine having different electron-richness and reactivities with triphosgene in the presence of triethylamine led to aromatic tetraurea rnacrocycles in high yields. Factors important for efficiently forming these macrocycles include the molar ratio (2:1) between the diamine and triphosgene, reaction temperature (-75 degrees C), and solvent (CH2Cl2). By controlling the order and rate for adding diamines, tetraurea macrocycles consisting of two different types of monomeric residues have also been obtained in high yields.