(3S,16S,36R,49R)-2,17,35,50-tetrazatridecacyclo[62.2.2.218,21.231,34.251,54.124,28.157,61.03,16.04,9.010,15.036,49.037,42.043,48]hexaheptaconta-1(67),4,6,8,10,12,14,18,20,24(74),25,27,31,33,37,39,41,43,45,47,51(71),52,54(70),57,59,61(69),64(68),65,72,75-triacontaen-22,29,55,62-tetrayne | 1352459-99-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: (3S,16S,36R,49R)-2,17,35,50-tetrazatridecacyclo[62.2.2.218,21.231,34.251,54.124,28.157,61.03,16.04,9.010,15.036,49.037,42.043,48]hexaheptaconta-1(67),4,6,8,10,12,14,18,20,24(74),25,27,31,33,37,39,41,43,45,47,51(71),52,54(70),57,59,61(69),64(68),65,72,75-triacontaen-22,29,55,62-tetrayne
• CAS: 1352459-99-4
• 化学式: C₇₂H₄₈N₄
• 分子量: 969.2
• InChiKey: AXMRRPNSQYPEDA-IZRMNVJNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  16.9
• 重原子数：
  76
• 可旋转键数：
  0
• 环数：
  19.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  48.1
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  15,30,48,63-Tetrazaundecacyclo[62.2.2.211,14.231,34.244,47.14,8.137,41.017,22.023,28.050,55.056,61]hexaheptaconta-1(67),4(76),5,7,11,13,15,17,19,21,23,25,27,29,31,33,37,39,41(71),44(70),45,47(69),48,50,52,54,56,58,60,62,64(68),65,72,74-tetratriacontaen-2,9,35,42-tetrayne 在 zinc/copper couple 、 水 、 对甲苯磺酸 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 24.67h， 以46%的产率得到(3S,16S,36R,49R)-2,17,35,50-tetrazatridecacyclo[62.2.2.218,21.231,34.251,54.124,28.157,61.03,16.04,9.010,15.036,49.037,42.043,48]hexaheptaconta-1(67),4,6,8,10,12,14,18,20,24(74),25,27,31,33,37,39,41,43,45,47,51(71),52,54(70),57,59,61(69),64(68),65,72,75-triacontaen-22,29,55,62-tetrayne
  参考文献：
  名称：

  Columnar self-assembly of rhomboid macrocyclic molecules via step-like intermolecular interaction. Crystal formation and gelation

  摘要：

  合成了两种具有菱形分子结构的宏环化合物，均由π-共轭框架和亚胺或胺功能团组成。含胺的宏环与每个分子之间以阶梯状相互作用结晶，形成柱状排列，尽管亚胺在超声处理后会分散形成胶体。

  DOI：

  10.1039/c1cc15311k

文献信息

• Columnar self-assembly of rhomboid macrocyclic molecules via step-like intermolecular interaction. Crystal formation and gelation
  作者：Tomohito Ide、Daisuke Takeuchi、Kohtaro Osakada

  DOI：10.1039/c1cc15311k

  日期：——

  Two macrocyclic compounds with a rhomboid molecular shape, composed of a π-conjugated framework and an imine or amine functionality, were synthesized. The amine-containing macrocycle crystallizes with step-like interaction of each molecule, forming a columnar arrangement, although dispersion of the imine gelates upon ultrasonification.

  合成了两种具有菱形分子结构的宏环化合物，均由π-共轭框架和亚胺或胺功能团组成。含胺的宏环与每个分子之间以阶梯状相互作用结晶，形成柱状排列，尽管亚胺在超声处理后会分散形成胶体。