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