5-Tert-butyl-2-[2-[4-[2-(4-tert-butyl-2,6-diethynylphenyl)ethynyl]phenyl]ethynyl]-1,3-diethynylbenzene | 928049-71-2

• 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: 5-Tert-butyl-2-[2-[4-[2-(4-tert-butyl-2,6-diethynylphenyl)ethynyl]phenyl]ethynyl]-1,3-diethynylbenzene
• CAS: 928049-71-2
• 化学式: C₃₈H₃₀
• 分子量: 486.656
• InChiKey: CVCCHCVPUVVJDU-UHFFFAOYSA-N

物化性质

• 熔点：
  153 °C (decomp)
• 沸点：
  634.1±55.0 °C(predicted)
• 密度：
  1.11±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  10.3
• 重原子数：
  38
• 可旋转键数：
  10
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  5-Tert-butyl-2-[2-[4-[2-(4-tert-butyl-2,6-diethynylphenyl)ethynyl]phenyl]ethynyl]-1,3-diethynylbenzene 、 1-碘芘 在 四(三苯基膦)钯 copper(l) iodide 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 48.0h， 以25%的产率得到1-[2-[5-Tert-butyl-2-[2-[4-[2-[4-tert-butyl-2,6-bis(2-pyren-1-ylethynyl)phenyl]ethynyl]phenyl]ethynyl]-3-(2-pyren-1-ylethynyl)phenyl]ethynyl]pyrene
  参考文献：
  名称：

  Intramolecular π-Stacking Interaction in a Rigid Molecular Hinge Substituted with 1-(Pyrenylethynyl) Units

  摘要：

  Synthesis of a tetrakis(1-pyrenylethynyl)-substituted rigid hinge-like molecule (1) is described. The intramolecular pi-stacking interaction of the pyrene units is studied by H-1 NMR and fluorescence spectroscopy. Due to intramolecular pi-stacking interactions, chemical shifts of the pyrene protons in 1 are highly shielded in the NMR spectrum. Fluorescence from the static excimer state is observed due to pi-stacking interactions among the pyrene units in the ground state of 1. Based on the spectroscopic evidence, conformations and dynamics of 1, arising from the hindered rotation of the major axis, are proposed.

  DOI：

  10.1021/jo062173y
• 作为产物：
  描述：

  1,4-二乙炔基苯 在 bis-triphenylphosphine-palladium(II) chloride copper(l) iodide 、 三乙胺 、 三苯基膦 、 锌 、 lithium diisopropyl amide 作用下， 以 四氢呋喃 、 正己烷 、 二氯甲烷 为溶剂， 反应 22.83h， 生成 5-Tert-butyl-2-[2-[4-[2-(4-tert-butyl-2,6-diethynylphenyl)ethynyl]phenyl]ethynyl]-1,3-diethynylbenzene
  参考文献：
  名称：

  Intramolecular π-Stacking Interaction in a Rigid Molecular Hinge Substituted with 1-(Pyrenylethynyl) Units

  摘要：

  Synthesis of a tetrakis(1-pyrenylethynyl)-substituted rigid hinge-like molecule (1) is described. The intramolecular pi-stacking interaction of the pyrene units is studied by H-1 NMR and fluorescence spectroscopy. Due to intramolecular pi-stacking interactions, chemical shifts of the pyrene protons in 1 are highly shielded in the NMR spectrum. Fluorescence from the static excimer state is observed due to pi-stacking interactions among the pyrene units in the ground state of 1. Based on the spectroscopic evidence, conformations and dynamics of 1, arising from the hindered rotation of the major axis, are proposed.

  DOI：

  10.1021/jo062173y