[(1R,5S,20R,24S)-22-acetyloxy-9,16,28,35-tetrazatridecacyclo[22.14.6.65,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34.039,44.045,50]pentaconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaen-3-yl] acetate | 1253948-41-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: [(1R,5S,20R,24S)-22-acetyloxy-9,16,28,35-tetrazatridecacyclo[22.14.6.65,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34.039,44.045,50]pentaconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaen-3-yl] acetate
• CAS: 1253948-41-2
• 化学式: C₅₀H₃₀N₄O₄
• 分子量: 750.813
• InChiKey: SAIQNGABRHMEDZ-QRJWCXHQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.9
• 重原子数：
  58
• 可旋转键数：
  4
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  104
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  、 邻苯二胺 以 乙醇 为溶剂， 以61%的产率得到[(1R,5S,20R,24S)-22-acetyloxy-9,16,28,35-tetrazatridecacyclo[22.14.6.65,20.02,23.04,21.06,19.08,17.010,15.025,38.027,36.029,34.039,44.045,50]pentaconta-2,4(21),6,8,10,12,14,16,18,22,25,27,29,31,33,35,37,39,41,43,45,47,49-tricosaen-3-yl] acetate
  参考文献：
  名称：

  Synthesis, Structure, and Binding Property of Pentiptycene-Based Rigid Tweezer-like Molecules

  摘要：

  A series of pentiptycene-derived rigid tweezer-like molecules have been efficiently synthesized, and their structures have been determined by NMR, MS spectra, and X-ray analysis. Moreover, it was also found that molecular tweezer 15 showed efficient binding ability toward C-60.

  DOI：

  10.1021/jo101313w