4,4'-(octa-1,3,5,7-tetrayne-1,8-diyl)bis(N,N-dibutyl-3-((triisopropylsilyl)ethynyl)aniline) | 547735-40-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 4,4'-(octa-1,3,5,7-tetrayne-1,8-diyl)bis(N,N-dibutyl-3-((triisopropylsilyl)ethynyl)aniline)
• CAS: 547735-40-0
• 化学式: C₅₈H₈₄N₂Si₂
• 分子量: 865.489
• InChiKey: VZUOKWHCIAQDBT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.05
• 重原子数：
  62.0
• 可旋转键数：
  20.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  6.48
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  4,4'-(octa-1,3,5,7-tetrayne-1,8-diyl)bis(N,N-dibutyl-3-((triisopropylsilyl)ethynyl)aniline) 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 反应 18.0h， 以97%的产率得到N,N-dibutyl-4-[8-[4-(dibutylamino)-2-ethynylphenyl]octa-1,3,5,7-tetraynyl]-3-ethynylaniline
  参考文献：
  名称：

  Molecular Folding of C60 Acetylenic Cyclophanes:  π-Stacking of Superimposed Aromatic Rings

  摘要：

  [GRAPHIC]The syntheses of two distinct families of phenylyne helical cyclophanes with potential for organic materials are described. The meta-bonded atropisomers afford interesting bowtie-like and butterfly-like conformers from a palladium(0), copper-mediated coupling sequence. Molecular modeling revealed the contrasting stereochemistry in these systems from differential molecular folding pathways during cyclization. The interplanar separation of the superimposed aromatic rings is similar to3.5 Angstrom.

  DOI：

  10.1021/ol0345576
• 作为产物：
  描述：

  N,N-dibutyl-3-[(triisopropylsilyl)ethynyl]-4-[4-(trimethylsilyl)-1,3-butadiynyl]aniline 在 吡啶 、 copper diacetate 、 potassium carbonate 作用下， 以 甲醇 为溶剂， 反应 6.0h， 以92%的产率得到4,4'-(octa-1,3,5,7-tetrayne-1,8-diyl)bis(N,N-dibutyl-3-((triisopropylsilyl)ethynyl)aniline)
  参考文献：
  名称：

  Molecular Folding of C60 Acetylenic Cyclophanes:  π-Stacking of Superimposed Aromatic Rings

  摘要：

  [GRAPHIC]The syntheses of two distinct families of phenylyne helical cyclophanes with potential for organic materials are described. The meta-bonded atropisomers afford interesting bowtie-like and butterfly-like conformers from a palladium(0), copper-mediated coupling sequence. Molecular modeling revealed the contrasting stereochemistry in these systems from differential molecular folding pathways during cyclization. The interplanar separation of the superimposed aromatic rings is similar to3.5 Angstrom.

  DOI：

  10.1021/ol0345576