4-(tert-butyl)-2,6-bis-((pyren-1-ylimino)methyl)phenol | 1424224-85-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 4-(tert-butyl)-2,6-bis-((pyren-1-ylimino)methyl)phenol
• CAS: 1424224-85-0
• 化学式: C₄₄H₃₂N₂O
• 分子量: 604.751
• InChiKey: XLYPGGBKJWIEQJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.99
• 重原子数：
  47.0
• 可旋转键数：
  4.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  44.95
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  1-氨基芘 、 4-叔丁基-2,6-二甲酰基苯酚 以 乙醇 为溶剂， 反应 2.0h， 生成 4-(tert-butyl)-2,6-bis-((pyren-1-ylimino)methyl)phenol
  参考文献：
  名称：

  Inculcating total selectivity for fluoride in pyrene based chromogenic receptors: An experimental and theoretical study

  摘要：

  Three simple Schiff base receptors 1-3 containing pyrene skeletons have been designed and synthesized. The intramolecular hydrogen bonding between aldimine N-atom and phenolic -OH of these Schiff bases were found to play a crucial role towards their sensing behavior against fluoride. The receptor 3 exhibited total selectivity towards fluoride in acetonitrile. The basis of the above designing at the molecular orbital level was studied through density functional theory (DFT) and time dependent density functional theory (TD-DFT). The observed structure dependence of the binding selectivity may provide guidelines for the development of new colorimetric/fluorescent sensors for F- of further high selectivity. (c) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.09.017