5,5'-Di-tert-butyl-2,2'-diisopropyl-bicyclohexyl-1,5,1',5'-tetraene-3,4,3',4'-tetraone | 196501-97-0

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 5,5'-Di-tert-butyl-2,2'-diisopropyl-bicyclohexyl-1,5,1',5'-tetraene-3,4,3',4'-tetraone
• 英文别名: 6-tert-butyl-4-(5-tert-butyl-3,4-dioxo-2-propan-2-ylcyclohexa-1,5-dien-1-yl)-3-propan-2-ylcyclohexa-3,5-diene-1,2-dione
• CAS: 196501-97-0
• 化学式: C₂₆H₃₄O₄
• 分子量: 410.554
• InChiKey: VHRSSOGRTQONLS-UHFFFAOYSA-N

物化性质

• 沸点：
  463.4±45.0 °C(Predicted)
• 密度：
  1.108±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  68.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  6-tert-Butyl-4-(5-tert-butyl-3,4-dihydroxy-2-isopropyl-phenyl)-3-isopropyl-[1,2]benzoquinone 在 potassium hexacyanoferrate(III) 作用下， 以 乙醚 为溶剂， 以7%的产率得到5,5'-Di-tert-butyl-2,2'-diisopropyl-bicyclohexyl-1,5,1',5'-tetraene-3,4,3',4'-tetraone
  参考文献：
  名称：

  New sterically hindered di-o-quinones of the biphenyl series

  摘要：

  New di-o-quinones of the biphenyl series, namely, 2,2'-dialkyl-5,5'-di-tert-butylbiphenyl-3,4,3',4'-diquinones, were synthesized. Their structures were established by IR and NMR spectroscopy. The molecular structure of 2,2'-dimethyl-5,5'-di-tert-butylbiphenyl-3,4,3',4'-diquinone was established by X-ray structural analysis. The structure is characterized by orthogonal (the torsion angle is 82.9 degrees) mutual arrangement of o-benzoquinone fragments. ESR studies demonstrated that chemical reduction of diquinone proceeds in four one-electron stages to form paramagnetic mono- and trianions as intermediates. Quinopyrocatechols, which are intermediates in the synthesis of di-o-quinones, were isolated and characterized.

  DOI：

  10.1007/bf02495211