Tetramethyl 2,8,32,38-tetramethyl-13,15,25,27,43,45,55,57-octanitro-2,8,11,17,23,29,32,38,41,47,53,59-dodecazatridecacyclo[37.21.1.13,7.19,31.110,30.112,16.118,22.124,28.133,37.140,60.142,46.148,52.154,58]doheptaconta-1(61),3(72),4,6,9(67),10(68),12,14,16(71),18(70),19,21,24(69),25,27,30,33,35,37(66),39,42,44,46(65),48,50,52(64),54(63),55,57,60(62)-triacontaene-5,20,35,50-tetracarboxylate | 1581251-36-6

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: Tetramethyl 2,8,32,38-tetramethyl-13,15,25,27,43,45,55,57-octanitro-2,8,11,17,23,29,32,38,41,47,53,59-dodecazatridecacyclo[37.21.1.13,7.19,31.110,30.112,16.118,22.124,28.133,37.140,60.142,46.148,52.154,58]doheptaconta-1(61),3(72),4,6,9(67),10(68),12,14,16(71),18(70),19,21,24(69),25,27,30,33,35,37(66),39,42,44,46(65),48,50,52(64),54(63),55,57,60(62)-triacontaene-5,20,35,50-tetracarboxylate
• 英文别名: tetramethyl 2,8,32,38-tetramethyl-13,15,25,27,43,45,55,57-octanitro-2,8,11,17,23,29,32,38,41,47,53,59-dodecazatridecacyclo[37.21.1.13,7.19,31.110,30.112,16.118,22.124,28.133,37.140,60.142,46.148,52.154,58]doheptaconta-1(61),3(72),4,6,9(67),10(68),12,14,16(71),18(70),19,21,24(69),25,27,30,33,35,37(66),39,42,44,46(65),48,50,52(64),54(63),55,57,60(62)-triacontaene-5,20,35,50-tetracarboxylate
• CAS: 1581251-36-6
• 化学式: C₇₂H₅₆N₂₀O₂₄
• 分子量: 1585.36
• InChiKey: PKKBWIKWWNIXCU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.3
• 重原子数：
  116
• 可旋转键数：
  8
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  618
• 氢给体数：
  8
• 氢受体数：
  24

反应信息

• 作为产物：
  描述：

  Dimethyl 10,12,22,24-tetraamino-2,8,14,20-tetramethyl-2,8,14,20-tetrazapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-5,17-dicarboxylate 、 Methyl 3,5-bis(5-fluoro-2,4-dinitroanilino)benzoate 在 N,N-二异丙基乙胺 作用下， 以 乙腈 为溶剂， 反应 72.0h， 以30%的产率得到Tetramethyl 2,8,32,38-tetramethyl-13,15,25,27,43,45,55,57-octanitro-2,8,11,17,23,29,32,38,41,47,53,59-dodecazatridecacyclo[37.21.1.13,7.19,31.110,30.112,16.118,22.124,28.133,37.140,60.142,46.148,52.154,58]doheptaconta-1(61),3(72),4,6,9(67),10(68),12,14,16(71),18(70),19,21,24(69),25,27,30,33,35,37(66),39,42,44,46(65),48,50,52(64),54(63),55,57,60(62)-triacontaene-5,20,35,50-tetracarboxylate
  参考文献：
  名称：

  稠合氮杂杯[4]芳烃

  摘要：

  描述了通过连续亲核芳香取代合成前所未有的稠合氮杂杯芳烃（二聚体和三聚体）。吸收分光光度法和理论研究表明，这些低聚物具有共同的苯基部分，由于这些大环的高度灵活性，因此能够共轭整个 π 系统和具有对齐空腔的多凹面几何结构。

  DOI：

  10.1002/ejoc.201301509

文献信息

• Fused Azacalix[4]arenes
  作者：Rose Haddoub、Mounia Touil、Zhongrui Chen、Jean-Manuel Raimundo、Philippe Marsal、Mourad Elhabiri、Olivier Siri

  DOI：10.1002/ejoc.201301509

  日期：2014.2

  The synthesis of unprecedented fused azacalixarenes (dimers and trimer) through successive nucleophilic aromatic substitutions is described. Absorption spectrophotometric and theoretical studies demonstrated that these oligomers share common phenyl moieties that enable conjugation of the whole π-system and a multiconcave geometry with aligned cavities because of the high flexibility of these macrocycles

  描述了通过连续亲核芳香取代合成前所未有的稠合氮杂杯芳烃（二聚体和三聚体）。吸收分光光度法和理论研究表明，这些低聚物具有共同的苯基部分，由于这些大环的高度灵活性，因此能够共轭整个 π 系统和具有对齐空腔的多凹面几何结构。