2-(pyridin-2-yl)-5-(4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl)thiazol-4-olate | 1417902-25-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 2-(pyridin-2-yl)-5-(4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl)thiazol-4-olate
• CAS: 1417902-25-0
• 化学式: C₃₇H₂₅N₃OS
• 分子量: 559.691
• InChiKey: FAVGOFSTFVJQSP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.22
• 重原子数：
  42.0
• 可旋转键数：
  6.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  52.72
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  4-(4-(((tert-butyl)dimethylsilyl)oxy)-2-(pyridin-2-yl)thiazol-5-yl)aniline 在 四丁基氢氧化铵 、 三乙胺 作用下， 以 甲醇 、 乙醇 为溶剂， 反应 3.5h， 生成 2-(pyridin-2-yl)-5-(4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenyl)thiazol-4-olate
  参考文献：
  名称：

  Synthesis, properties and quantum chemical evaluation of solvatochromic pyridinium-phenyl-1,3-thiazol-4-olate betaine dyes

  摘要：

  The syntheses and characterizations of four zwitterionic betaines are presented. These dyes possess an uncommon heterocyclic 1,3-thiazol-4-olate donor moiety. The natures of the HOMO/LUMO transitions and of the intramolecular charge-transfer state were assigned with the help of quantum chemical calculations. Multiple intermolecular solute/solvent interactions were discussed using linear solvation energy relationship (LSER) with Kamlet-Taft and Catalan parameters. The dyes show a pronounced negative solvatochromism ranging from lambda(max) 392 nm in TFE to 820 nm in THF (Delta lambda=428 nm or 1.65 eV). The X-ray structures of one of the tetrafluoroborate salts and of one of the betaines are discussed. (c) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.12.016