2,6-di-tert-butyl-4-dimethylamino-4-(2-hydroxyphenyl)cyclohexadien-2,5-one | 138001-21-5

• 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: 2,6-di-tert-butyl-4-dimethylamino-4-(2-hydroxyphenyl)cyclohexadien-2,5-one
• 英文别名: 2,6-Di-t-butyl-4-dimethylamino-4-(2-hydroxyphenyl)cyclohexadien-2,5-one；2,6-ditert-butyl-4-(dimethylamino)-4-(2-hydroxyphenyl)cyclohexa-2,5-dien-1-one
• CAS: 138001-21-5
• 化学式: C₂₂H₃₁NO₂
• 分子量: 341.494
• InChiKey: SUSQKEPFZFTQBM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.2
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  40.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2,4'-dihydroxy-3',5'-di-(tert-butyl)diphenyl 、 二甲胺 在 氢氧化钾 、 potassium hexacyanoferrate(III) 作用下， 生成 2,6-di-tert-butyl-4-dimethylamino-4-(2-hydroxyphenyl)cyclohexadien-2,5-one
  参考文献：
  名称：

  Synthesis and crystal structure of thermochroic 2,6-di-tert-butyl-4-dimethylamino-4-(2-hydroxyphenyl) cyclohexadien-2,5-one

  摘要：

  The compound 2,6-di-tert-butyl-4-dimethylamino-4-(2-hydroxyphenyl)cyclohexadien-2,5-one is synthesized and its structure is studied. The thermochromism of the compound is due to cleavage on excitation of the C(spiro)-N bond, which is lengthened to 1.512 angstrom under normal conditions, and O --> N proton transfer. A deeply colored diphenoquinone and dimethylamine are formed. The C(spiro)-N bond is lengthened due to mutual steric repulsion of the atoms bound to C4 and N.

  DOI：

  10.1007/bf01172259