2,7-Di-tert-butyl-4,5,9,10-tetraethynyl-10b,10c-dimethyl-10b,10c-dihydro-pyrene | 750639-22-6

• 分子结构分类: 有机化合物 - 碳氢化合物 - 不饱和烃
• 英文名称: 2,7-Di-tert-butyl-4,5,9,10-tetraethynyl-10b,10c-dimethyl-10b,10c-dihydro-pyrene
• CAS: 750639-22-6
• 化学式: C₃₄H₃₂
• 分子量: 440.628
• InChiKey: UMJDBTIWVFSRJG-AQOCXMLWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.27
• 重原子数：
  34.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  碘苯 、 2,7-Di-tert-butyl-4,5,9,10-tetraethynyl-10b,10c-dimethyl-10b,10c-dihydro-pyrene 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 四(三苯基膦)钯 作用下， 以 三乙胺 为溶剂， 反应 48.0h， 以27 mg的产率得到4,5,9,10-tetra(phenylethynyl)-2,7-di-tert-butyl-trans-10b,10c-dimethyl-10b,10c-dihydropyrene
  参考文献：
  名称：

  Dimethyldihydropyrene−Dehydrobenzoannulene Hybrids:  Studies in Aromaticity and Photoisomerization

  摘要：

  The synthesis and study of dehydrobenzoannulene (DBA)-dimethyldihydropyrene (DDP) hybrids as models for the investigation of aromaticity in weakly diatropic systems is reported. Three new monofused DBA-DDP hybrids have been synthesized, and their NMR spectra are discussed with regard to quantifying the aromaticity remaining in multibenzene-fused DBAs. Nucleus-independent chemical shifts, determined at a series of locations for each compound, bond lengths, and H-1 and C-13 NMR chemical shifts were calculated and used to probe the aromaticity of these hybrids. Systems where more than one annulene/DBA is fused to the DDP core have also been obtained, and their potential use in photoinduced isomerization applications is discussed.

  DOI：

  10.1021/jo020462q
• 作为产物：
  描述：

  4,5,9,10-tetrakis[dimethyl(1,1,2-trimethylpropyl)silylethynyl]-2,7-di-tert-butyl-trans-10b,10c-dimethyl-10b,10c-dihydropyrene 在 四丁基氟化铵 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 2,7-Di-tert-butyl-4,5,9,10-tetraethynyl-10b,10c-dimethyl-10b,10c-dihydro-pyrene
  参考文献：
  名称：

  Dehydrobenzoannulene−Dimethyl- dihydropyrene Hybrids:  Model Systems for the Synthesis of Molecular Aromatic Probes

  摘要：

  Synthesis of two novel dehydrobenzoannulene-dimethyldihydropyrene (DBA-DDP) hybrids has been achieved using a Pd/Cu cross-coupling strategy.

  DOI：

  10.1021/ol015898r