4,4',5,5'-tetraphenyl-2,2'-m-phenylenedi-1,3-oxazole | 1304191-99-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4,4',5,5'-tetraphenyl-2,2'-m-phenylenedi-1,3-oxazole
• 英文别名: 4,4',5,5'-Tetraphenyl-2,2'-m-phenylenedi-1,3-oxazole；2-[3-(4,5-diphenyl-1,3-oxazol-2-yl)phenyl]-4,5-diphenyl-1,3-oxazole
• CAS: 1304191-99-8
• 化学式: C₃₆H₂₄N₂O₂
• 分子量: 516.599
• InChiKey: FWXKBGSWSRWUKP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.7
• 重原子数：
  40
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  52.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  bis(2-oxo-1,2-diphenylethyl) isophthalate 在 ammonium acetate 作用下， 以 溶剂黄146 为溶剂， 反应 3.5h， 以88%的产率得到4,4',5,5'-tetraphenyl-2,2'-m-phenylenedi-1,3-oxazole
  参考文献：
  名称：

  Them-phenylene-bridged bis-oxazole 4,4′,5,5′-tetraphenyl-2,2′-m-phenylenedi-1,3-oxazole and its bulkily substituted analogue 4,4′,5,5′-tetrakis(4-tert-butylphenyl)-2,2′-m-phenylenedi-1,3-oxazole

  摘要：

  The title m-phenylene-bridged bis-oxazoles, C36H24N2O2, (I), and C52H56N2O2, (II), feature different aryl substituents in the 4- and 5-positions of the oxazole units. In the solid state, aside from the different twist of the peripheral aryl rings, the molecules show distinctly different conformations, with anti and syn orientations of the O and N atoms for (I) and (II), respectively. Connected with this property, in the crystal structure of (I), extensive pi-stacking is found between the molecules, while the crystal structure of (II) only involves dimer formation as the prominent packing motif.

  DOI：

  10.1107/s0108270110045725