1,1'-(1,4-phenylene)bis[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-2,5-diphenyl-1H-pyrrole] | 1387558-15-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: 1,1'-(1,4-phenylene)bis[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-2,5-diphenyl-1H-pyrrole]
• CAS: 1387558-15-7
• 化学式: C₅₄H₄₈N₂O₄
• 分子量: 788.986
• InChiKey: JGUYLUPNPDUYAO-UHFFFAOYSA-N

物化性质

• 熔点：
  >350 °C (decomp)
• 密度：
  1.19±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  13.25
• 重原子数：
  60.0
• 可旋转键数：
  8.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  84.46
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  对苯二胺 、 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,4-diphenylbutane-1,4-dione 在 溶剂黄146 作用下， 反应 0.5h， 以63%的产率得到1,1'-(1,4-phenylene)bis[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-2,5-diphenyl-1H-pyrrole]
  参考文献：
  名称：

  Adduct of dimedone and 1,2-dibenzoylethene in reactions with nitrogen binucleophiles

  摘要：

  Dimedone adduct with 1,2-dibenzoylethene in reaction with p-phenylenediamine formed a bispyrrole derivative, and with benzidine and ethylenediamine afforded the corresponding monopyrroles. The reaction of the initial adduct with tryptamine results in a product containing a pyrrole and an indole fragments. Both versions of N-heterocyclization proceed in the reaction with urea yielding derivatives of tetrahydroindole and pyrrole. In the reaction with hydrazine hydrate a substituted pyridazine was obtained as a result of a dimedone molecule elimination from the intermediate cyclization product.

  DOI：

  10.1134/s1070428012050090