| 1418317-71-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• CAS: 1418317-71-1
• 化学式: C₄₆H₄₄N₂O₂
• 分子量: 656.868
• InChiKey: CLBWECATYBVWRF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.92
• 重原子数：
  50.0
• 可旋转键数：
  13.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  40.62
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  3-(N-nonyl-N-benzoylamino)-5-bromo-N'-methylbenzanilide 、 1-芘硼酸 在 四(三苯基膦)钯 、 potassium carbonate 作用下， 以 四氢呋喃 、 水 为溶剂， 以78%的产率得到
  参考文献：
  名称：

  A screw-shaped alignment of pyrene using m-calix[3]amide

  摘要：

  m-Calix[3]amide bearing three pyrenes (1a) was prepared by the condensation reaction of 3-nonylaminobenzoic acid derivative using Ph3PCl2. Pyrenyl groups were found to be aligned in the screw-like fashion by m-calix[3]amide as confirmed by the X-ray crystallography. Aromatic proton signals observed at the up-field region in the H-1 NMR spectrum at low temperature indicated that pyrenyl groups in 1a are aligned in close proximity in THF solution. UV-vis absorption and fluorescence emission spectra did not show marked peak shift nor concentration fluorescence quenching compared with reference compounds implying no significant electronic interaction between pyrenyl groups. These results can be explained by the steric effect of the m-calix[3]amide platform. On the other hand, an excimer emission was observed for m-calix[3]amide having a flexible spacer between pyrene and m-calix[3] amide (1b). (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.12.015