bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione
• 英文别名: Bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione；1,6-bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione
• 化学式: C₃₀H₃₄O₂
• 分子量: 426.599
• InChiKey: WEMZIYUDCRMGBH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.9
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  草酰氯 、 5-叔丁基-2-乙炔基-1,3-二甲基苯 生成 bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione
  参考文献：
  名称：

  A diaryl-terminated hexa-1,5-diyne-3,4-dione

  摘要：

  The structure of bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione, C30H34O2, has been determined, revealing an extended s-trans conformation of the dione and the two ynone moieties, which are shielded by the flanking methyl substituents. The structural parameters and the packing arrangement suggest little electronic delocalization between the two ynone moieties.

  DOI：

  10.1107/s0108270105006426

文献信息

• A diaryl-terminated hexa-1,5-diyne-3,4-dione
  作者：Rüdiger Faust、Clemens Bruhn、Sara Rossi

  DOI：10.1107/s0108270105006426

  日期：2005.4.15

  The structure of bis(4-tert-butyl-2,6-dimethylphenyl)hexa-1,5-diyne-3,4-dione, C30H34O2, has been determined, revealing an extended s-trans conformation of the dione and the two ynone moieties, which are shielded by the flanking methyl substituents. The structural parameters and the packing arrangement suggest little electronic delocalization between the two ynone moieties.