7,21,32,46-Tetrakis(3,5-ditert-butylphenyl)-15,38-dihydroxy-14,39-diazaheptadecacyclo[28.20.2.22,5.29,12.234,37.03,26.04,23.06,22.08,20.010,19.011,16.027,51.031,47.033,45.035,44.036,41.048,52]octapentaconta-1,3,5,7,9(56),10(19),11(16),12(55),14,17,20,22,24,26,28,30,32,34,36,38,41,43,45,47,49,51,53,57-octacosaene-13,40-dione | 1149749-42-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 7,21,32,46-Tetrakis(3,5-ditert-butylphenyl)-15,38-dihydroxy-14,39-diazaheptadecacyclo[28.20.2.22,5.29,12.234,37.03,26.04,23.06,22.08,20.010,19.011,16.027,51.031,47.033,45.035,44.036,41.048,52]octapentaconta-1,3,5,7,9(56),10(19),11(16),12(55),14,17,20,22,24,26,28,30,32,34,36,38,41,43,45,47,49,51,53,57-octacosaene-13,40-dione
• 英文别名: 7,21,32,46-tetrakis(3,5-ditert-butylphenyl)-15,38-dihydroxy-14,39-diazaheptadecacyclo[28.20.2.22,5.29,12.234,37.03,26.04,23.06,22.08,20.010,19.011,16.027,51.031,47.033,45.035,44.036,41.048,52]octapentaconta-1,3,5,7,9(56),10(19),11(16),12(55),14,17,20,22,24,26,28,30,32,34,36,38,41,43,45,47,49,51,53,57-octacosaene-13,40-dione
• CAS: 1149749-42-7
• 化学式: C₁₁₂H₁₀₂N₂O₄
• 分子量: 1540.05
• InChiKey: ROVLJNDQJOXASW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  22.8
• 重原子数：
  118
• 可旋转键数：
  12
• 环数：
  21.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  99.3
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3,15-Bis(3,5-ditert-butylphenyl)-22-azaoctacyclo[18.6.2.15,9.02,16.04,14.017,27.024,28.013,29]nonacosa-1(27),2,4(14),5,7,9(29),10,12,15,17,19,24(28),25-tridecaene-21,23-dione 在 iron(III) chloride 作用下， 以 二氯甲烷 为溶剂， 以18%的产率得到7,21,32,46-Tetrakis(3,5-ditert-butylphenyl)-15,38-dihydroxy-14,39-diazaheptadecacyclo[28.20.2.22,5.29,12.234,37.03,26.04,23.06,22.08,20.010,19.011,16.027,51.031,47.033,45.035,44.036,41.048,52]octapentaconta-1,3,5,7,9(56),10(19),11(16),12(55),14,17,20,22,24,26,28,30,32,34,36,38,41,43,45,47,49,51,53,57-octacosaene-13,40-dione
  参考文献：
  名称：

  两种互补分子模的合成

  摘要：

  描述了两个互补分子模具的合成。这些分子包含一个多芳烃中心部分和四个侧向庞大的叔丁基苯基或二叔丁基苯基，因此当它们沉积到表面上时，会产生一个易于金属成型的空腔。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)

  DOI：

  10.1002/ejoc.200800954

文献信息

• Synthesis of Two Complementary Molecular Moulds
  作者：Régis Barattin、André Gourdon

  DOI：10.1002/ejoc.200800954

  日期：2009.3

  The synthesis of two complementary molecular moulds is described. These molecules comprise a polyaromatic central part and four lateral bulky tert-butylphenyl or di-tert-butylphenyl groups so that when they are deposited onto a surface, a cavity prone to metallic moulding is created. (© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)

  描述了两个互补分子模具的合成。这些分子包含一个多芳烃中心部分和四个侧向庞大的叔丁基苯基或二叔丁基苯基，因此当它们沉积到表面上时，会产生一个易于金属成型的空腔。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2009)