1,3,5-tris(4-benzoyloxy-3,5-dimethoxyphenyl)adamantane | 1441378-02-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: 1,3,5-tris(4-benzoyloxy-3,5-dimethoxyphenyl)adamantane
• CAS: 1441378-02-4
• 化学式: C₅₅H₅₂O₁₂
• 分子量: 905.011
• InChiKey: KTGBVNWRFVRLKN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.51
• 重原子数：
  67.0
• 可旋转键数：
  15.0
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  134.28
• 氢给体数：
  0.0
• 氢受体数：
  12.0

反应信息

• 作为产物：
  描述：

  1,3,5-tris(4-hydroxy-3,5-dimethoxyphenyl)adamantane 、 苯甲酰氯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 48.0h， 以82%的产率得到1,3,5-tris(4-benzoyloxy-3,5-dimethoxyphenyl)adamantane
  参考文献：
  名称：

  Organic crystals bearing both channels and cavities formed from tripodal adamantane molecules

  摘要：

  Three adamantane-based tripodal molecules bearing either a benzene, pyridine, or toluene unit (1-3) form molecular organic networks (1a-3a) with internal spaces, via intermolecular non-covalent interactions such as CH/pi, CH/N, and CH/O interactions in the solid state. Crystals of la and 2a formed both one-dimensional channels and cavities, where guest molecules were encapsulated. The channels were derived from the alignment of the hexagonal cavities formed from six component molecules, while cavities formed between the 2D layers. In contrast, 3a contained only cavities built from the six component molecules, which correspond to the spaces which connected to form channels in la and 2a. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.03.033