4,4'-(2,3-bis(2,5,8,11-tetraoxatridecan-13-yloxy)-1,4-phenylene)bis(ethyne-2,1-diyl)dipyridine | 1012326-28-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4,4'-(2,3-bis(2,5,8,11-tetraoxatridecan-13-yloxy)-1,4-phenylene)bis(ethyne-2,1-diyl)dipyridine
• 英文别名: 4-[2-[2,3-Bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine
• CAS: 1012326-28-1
• 化学式: C₃₈H₄₈N₂O₁₀
• 分子量: 692.807
• InChiKey: IEPPESAGSIOOMG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  50
• 可旋转键数：
  30
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  118
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  13,13'-(3,6-diiodo-1,2-phenylene)bis(oxy)bis(2,5,8,11-tetraoxatridecane) 、 4-ethynylpyridine hydrochloride 在 bis-triphenylphosphine-palladium(II) chloride copper(l) iodide 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 36.0h， 以86%的产率得到4,4'-(2,3-bis(2,5,8,11-tetraoxatridecan-13-yloxy)-1,4-phenylene)bis(ethyne-2,1-diyl)dipyridine
  参考文献：
  名称：

  Functionalized Hydrophobic and Hydrophilic Self-Assembled Supramolecular Rectangles

  摘要：

  [Graphics]The synthesis of six new, functionalized 180 degrees pyridyl donor ligands and their coordination-driven self-assembly into supramolecular rectangles is reported. Three of the new donors have been functionalized with hydrophobic straight chain alkane units (C-6, C-12, and C-18) while the remaining three have been functionalized with derivatized di-, tetra-, and hexaethylene glycol hydrophilic units (DEG, TEG, and HEG, respectively). The resulting self-assembled hydrophobic and hydrophilic supramolecular rectangles have been fully characterized by multinuclear NMR and electrospray ionization mass spectrometry. Molecular force field modeling suggests that the functionalized rectangles range in size from roughly 3.0 x 2.9 to 3.0 x 6.0 nm(2) in size.

  DOI：

  10.1021/jo702380b

文献信息

• Functionalized Hydrophobic and Hydrophilic Self-Assembled Supramolecular Rectangles
  作者：Brian H. Northrop、Andreas Glöckner、Peter J. Stang

  DOI：10.1021/jo702380b

  日期：2008.3.1

  [Graphics]The synthesis of six new, functionalized 180 degrees pyridyl donor ligands and their coordination-driven self-assembly into supramolecular rectangles is reported. Three of the new donors have been functionalized with hydrophobic straight chain alkane units (C-6, C-12, and C-18) while the remaining three have been functionalized with derivatized di-, tetra-, and hexaethylene glycol hydrophilic units (DEG, TEG, and HEG, respectively). The resulting self-assembled hydrophobic and hydrophilic supramolecular rectangles have been fully characterized by multinuclear NMR and electrospray ionization mass spectrometry. Molecular force field modeling suggests that the functionalized rectangles range in size from roughly 3.0 x 2.9 to 3.0 x 6.0 nm(2) in size.