4-(6-(naphthalen-1-yl-phenylamino)pyrimidin-3-ylethynyl)benzonitrile | 880266-40-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 4-(6-(naphthalen-1-yl-phenylamino)pyrimidin-3-ylethynyl)benzonitrile
• 英文别名: 4-(6-(naphthalen-1-yl-phenylamino)pyridin-3-ylethynyl)benzonitrile；4-[2-[6-(N-naphthalen-1-ylanilino)pyridin-3-yl]ethynyl]benzonitrile
• CAS: 880266-40-0
• 化学式: C₃₀H₁₉N₃
• 分子量: 421.501
• InChiKey: CSQUJQCFGKPHPO-UHFFFAOYSA-N

物化性质

• 沸点：
  651.0±50.0 °C(Predicted)
• 密度：
  1.29±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.4
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  39.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(6-(naphthalen-1-yl-phenylamino)pyrimidin-3-ylethynyl)benzonitrile 、 [ReBr(CO)3(thf)]2 以 四氢呋喃 为溶剂， 生成 [Re(CO)3Br(4-(6-(naphthalen-1-yl-phenylamino)pyridin-3-ylethynyl)benzonitrile)2]
  参考文献：
  名称：

  Self-assembly molecular architectures with novel cyclic dimers

  摘要：

  Highly emissive conjugated compounds containing pyridine (or pyrimidine) and cyano ligands have been synthesized by palladium-catalyzed cross-coupling reaction. These ligands readily react with Re(CO)(3)(THF)(2)Br to form cyclic supramolecules by self-assembly processes. At room temperature these supramolecules are emissive, and the emission is ligand-localized, as evidenced from the Stokes shift and the lifetime data. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2005.10.046
• 作为产物：
  描述：

  5-溴-2-氯吡啶 在 bis-triphenylphosphine-palladium(II) chloride 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ copper(l) iodide 、 三叔丁基膦 、 氢碘酸 、 二乙胺 、 三苯基膦 、 sodium t-butanolate 作用下， 以 四氢呋喃 、 二氯甲烷 、 甲苯 为溶剂， 反应 60.0h， 生成 4-(6-(naphthalen-1-yl-phenylamino)pyrimidin-3-ylethynyl)benzonitrile
  参考文献：
  名称：

  Self-assembly molecular architectures with novel cyclic dimers

  摘要：

  Highly emissive conjugated compounds containing pyridine (or pyrimidine) and cyano ligands have been synthesized by palladium-catalyzed cross-coupling reaction. These ligands readily react with Re(CO)(3)(THF)(2)Br to form cyclic supramolecules by self-assembly processes. At room temperature these supramolecules are emissive, and the emission is ligand-localized, as evidenced from the Stokes shift and the lifetime data. (c) 2005 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2005.10.046