3-[2-[4-(2-Pyridin-4-ylethynyl)phenyl]ethynyl]pyridine | 1148112-82-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-[2-[4-(2-Pyridin-4-ylethynyl)phenyl]ethynyl]pyridine
• CAS: 1148112-82-6
• 化学式: C₂₀H₁₂N₂
• 分子量: 280.329
• InChiKey: NVVXJFTWFJFKKE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  25.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  3-((4-iodophenyl)ethynyl)pyridine 、 4-ethynylpyridine hydrochloride 在 copper(l) iodide 、 四(三苯基膦)钯 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以41.9%的产率得到3-[2-[4-(2-Pyridin-4-ylethynyl)phenyl]ethynyl]pyridine
  参考文献：
  名称：

  Geometry Directed Self-Selection in the Coordination-Driven Self-Assembly of Irregular Supramolecular Polygons

  摘要：

  The self-assembly of irregular metallo-supramolecular hexagons and parallelograms has been achieved in a self-selective manner upon mixing 120 degrees unsymmetrical dipyridyl ligands with 60 degrees or 120 degrees organoplatinum acceptors in a 1:1 ratio. The polygons have been characterized using P-31 and H-1 multinuclear NMR spectroscopy and electrospray ionization mass spectrometry (ESI-MS) as well as X-ray crystallography. Geometric features of the molecular subunits direct the self-selection process, which is supported by molecular force field computations.

  DOI：

  10.1021/jo9002932

文献信息

• Geometry Directed Self-Selection in the Coordination-Driven Self-Assembly of Irregular Supramolecular Polygons
  作者：Yao-Rong Zheng、Brian H Northrop、Hai-Bo Yang、Liang Zhao、Peter J. Stang

  DOI：10.1021/jo9002932

  日期：2009.5.1

  The self-assembly of irregular metallo-supramolecular hexagons and parallelograms has been achieved in a self-selective manner upon mixing 120 degrees unsymmetrical dipyridyl ligands with 60 degrees or 120 degrees organoplatinum acceptors in a 1:1 ratio. The polygons have been characterized using P-31 and H-1 multinuclear NMR spectroscopy and electrospray ionization mass spectrometry (ESI-MS) as well as X-ray crystallography. Geometric features of the molecular subunits direct the self-selection process, which is supported by molecular force field computations.