| 1418130-61-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• CAS: 1418130-61-6
• 化学式: C₆₆H₆₂O₂
• 分子量: 887.217
• InChiKey: SFPZYNSNDAWQJT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.9
• 重原子数：
  68.0
• 可旋转键数：
  2.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  1,3-di-tert-butyl-5-ethynyl-2-methoxy-benzene 在 copper(l) iodide 、 trans-bis(triphenylphosphine)palladium dichloride 、 四丁基氟化铵 、 sodium hydride 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 74.0h， 生成 1,3-di-tert-butyl-5-((4-((4-((4-iodophenyl)ethynyl)phenyl)ethynyl)phenyl)ethynyl)-2-methoxybenzene 、
  参考文献：
  名称：

  Investigation of oxygen-free Sonogashira step growth synthesis of mono-terminated di-tert-butyl-substituted oligo(phenylene ethynylene)s (OPEs)

  摘要：

  A series of oligomers, the hetero-coupled mono-terminated di-tert-butyl-substituted phenylene ethynylene dimer, trimer, tetramer, and pentamer have been successfully synthesized in a stepwise process and characterized. Their electronic properties have been studied by UV-vis and fluorescence spectroscopy. Both UV absorption and FL emission maxima have red shift trends with increasing conjugation length of the oligomers. In addition, homo-coupling products inevitably complicate the hetero-coupling reaction. With increasing substituent group size on the terminal alkyne, the amount of homo-coupling product is increased. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.11.063