5,5'-((((5-formyl-1,3-phenylene)bis(ethyne-2,1-diyl))bis(5-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-3,1-phenylene))bis(ethyne-2,1-diyl))bis(3-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)benzaldehyde) | 936844-36-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 5,5'-((((5-formyl-1,3-phenylene)bis(ethyne-2,1-diyl))bis(5-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-3,1-phenylene))bis(ethyne-2,1-diyl))bis(3-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)benzaldehyde)
• CAS: 936844-36-9
• 化学式: C₆₉H₇₈O₁₉
• 分子量: 1211.37
• InChiKey: NWQPQDXDAKPOFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.96
• 重原子数：
  88.0
• 可旋转键数：
  43.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  198.89
• 氢给体数：
  0.0
• 氢受体数：
  19.0

反应信息

• 作为反应物：
  描述：

  5,5'-((((5-formyl-1,3-phenylene)bis(ethyne-2,1-diyl))bis(5-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-3,1-phenylene))bis(ethyne-2,1-diyl))bis(3-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)benzaldehyde) 、 在 scandium tris(trifluoromethanesulfonate) 作用下， 以 氯仿 、 乙腈 为溶剂， 反应 5.0h， 以56%的产率得到8,15,22,29,43,50,57,64-Octakis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-18,54,71-triazadodecacyclo[34.34.2.13,69.16,10.113,17.120,24.127,31.134,38.141,45.148,52.155,59.162,66]dooctaconta-1(70),2,6(82),7,9,13(81),14,16,20(80),21,23,27,29,31(79),34,36,38(78),41(77),42,44,48,50,52(76),55,57,59(75),62,64,66(74),69(73)-triacontaen-4,11,25,32,39,46,60,67-octayne
  参考文献：
  名称：

  Covalent Assembly of Molecular Ladders

  摘要：

  [n]-Rung molecular ladders (n = 3-6) have been prepared by reacting discrete, complimentary m-phenylene ethynylene oligomers using imine formation/exchange. The nanostructures, which in the largest case measure approximately 1.6 x 6.2 nm, have been characterized by MALDI mass spectrometry and gel permeation chromatography. Although the ladder structure is a significant component in each case, the formation of higher molecular weight byproducts becomes more pronounced as the length increases. These structures represent an important first step toward the synthesis of larger, more sophisticated two-dimensional molecular grids.

  DOI：

  10.1021/ja0690013
• 作为产物：
  描述：

  3-溴-5-羟基苯甲醛 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 tetratrifurylphosphinepalladium 哌啶 、 盐酸 、 四丁基氟化铵 、 potassium carbonate 、 对甲苯磺酸 、 三乙胺 、 苯 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 72.08h， 生成 5,5'-((((5-formyl-1,3-phenylene)bis(ethyne-2,1-diyl))bis(5-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)-3,1-phenylene))bis(ethyne-2,1-diyl))bis(3-(2-(2-(2-methoxyethoxy)ethoxy)ethoxy)benzaldehyde)
  参考文献：
  名称：

  Covalent Assembly of Molecular Ladders

  摘要：

  [n]-Rung molecular ladders (n = 3-6) have been prepared by reacting discrete, complimentary m-phenylene ethynylene oligomers using imine formation/exchange. The nanostructures, which in the largest case measure approximately 1.6 x 6.2 nm, have been characterized by MALDI mass spectrometry and gel permeation chromatography. Although the ladder structure is a significant component in each case, the formation of higher molecular weight byproducts becomes more pronounced as the length increases. These structures represent an important first step toward the synthesis of larger, more sophisticated two-dimensional molecular grids.

  DOI：

  10.1021/ja0690013