4--2,6-di-tert-butylpyrylium 2-naphthalenesulfonate

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 4--2,6-di-tert-butylpyrylium 2-naphthalenesulfonate
• 英文别名: 4-[p-(Trifluoromethyl)phenyl]-2,6-di-tert-butylpyrylium 2-naphthalenesulfonate；2,6-Ditert-butyl-4-[4-(trifluoromethyl)phenyl]pyrylium;naphthalene-2-sulfonate
• 化学式: C₁₀H₇O₃S*C₂₀H₂₄F₃O
• 分子量: 544.635
• InChiKey: VMAFENHSAARQCG-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  8.59
• 重原子数：
  38
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  66.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (Z)-4,4-Dimethyl-1-(4-trifluoromethyl-phenyl)-pent-1-en-3-one 在 sodium acetate 、 trityl tetrafluoroborate 、 sodium amide 作用下， 以 乙醇 、 溶剂黄146 、 苯 为溶剂， 反应 20.67h， 生成 4--2,6-di-tert-butylpyrylium 2-naphthalenesulfonate
  参考文献：
  名称：

  Structure and Photophysical Properties of 2,6-Di-tert-Butyl-4-arylpyrylium 2-Naphthalenesulfonate Ion Pairs in Solution and in the Solid State

  摘要：

  2,6-Di-tert-butyl-4-arylpyrylium 2-naphthalenesulfonate salts form ion pairs in dimethylcarbonate solution that exhibit charge-transfer absorptions and result in the rapid quenching of the pyrylium fluorescence. Molecular mechanics calculations predict that these ion pairs exist in a T-shaped orientation, but X-ray structural analysis reveals a pi face-to-face arrangement in the solid state. Nuclear Overhauser effect and time-resolved spectroscopic experiments carried out in solution are consistent with a T-shape for the ion pair, but these experiments do not prove that this structural hypothesis is correct.

  DOI：

  10.1021/jo00084a033

文献信息

• Structure and Photophysical Properties of 2,6-Di-tert-Butyl-4-arylpyrylium 2-Naphthalenesulfonate Ion Pairs in Solution and in the Solid State
  作者：Zhe Lin、Gary B. Schuster

  DOI：10.1021/jo00084a033

  日期：1994.3

  2,6-Di-tert-butyl-4-arylpyrylium 2-naphthalenesulfonate salts form ion pairs in dimethylcarbonate solution that exhibit charge-transfer absorptions and result in the rapid quenching of the pyrylium fluorescence. Molecular mechanics calculations predict that these ion pairs exist in a T-shaped orientation, but X-ray structural analysis reveals a pi face-to-face arrangement in the solid state. Nuclear Overhauser effect and time-resolved spectroscopic experiments carried out in solution are consistent with a T-shape for the ion pair, but these experiments do not prove that this structural hypothesis is correct.