5,5'-(1E,1'E)-2,2'-(2,5-bis(2-iodoethoxy)-1,4-phenylene)bis(ethene-2,1-diyl)bis(1,2,3-tris(2-(2-methoxyethoxy)ethoxy)benzene) | 1244947-47-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 5,5'-(1E,1'E)-2,2'-(2,5-bis(2-iodoethoxy)-1,4-phenylene)bis(ethene-2,1-diyl)bis(1,2,3-tris(2-(2-methoxyethoxy)ethoxy)benzene)
• CAS: 1244947-47-4
• 化学式: C₅₆H₈₄I₂O₂₀
• 分子量: 1331.08
• InChiKey: GAOILMNVQVCBGE-FIFLTTCUSA-N

物化性质

• 沸点：
  1059.5±65.0 °C(predicted)
• 密度：
  1.343±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.91
• 重原子数：
  78.0
• 可旋转键数：
  52.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  184.6
• 氢给体数：
  0.0
• 氢受体数：
  20.0

反应信息

• 作为反应物：
  描述：

  5,5'-(1E,1'E)-2,2'-(2,5-bis(2-iodoethoxy)-1,4-phenylene)bis(ethene-2,1-diyl)bis(1,2,3-tris(2-(2-methoxyethoxy)ethoxy)benzene) 、 胸腺嘧啶 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以45%的产率得到1,1'-(2,2'-(2,5-bis(3,4,5-tris(2-(2-methoxyethoxy)ethoxy)styryl)-1,4-phenylene)bis(oxy)bis(ethane-2,1-diyl))bis(5-methylpyrimidine-2,4(1H,3H)-dione)
  参考文献：
  名称：

  Highly Ordered Assembly of π-Stacked Distyrylbenzenes by Oligoadenines

  摘要：

  A well-defined nanofibrous structure with lengths of several hundred nanometers and cross-sectional width of a single size (similar to 6 +/- 0.5 nm) was self-assembled by oligoadenines, dA(20), and thymine-appended distyrylbenzene through binary complementary A-T hydrogen bond formation and the strong pi-pi stacking interactions. This demonstrated a useful supramolecular self-assembling approach to control the packing order of pi-conjugated molecules and provided a practical means to enhance the optical properties of a material.

  DOI：

  10.1021/ol101571h
• 作为产物：
  描述：

  在 potassium iodide 作用下， 以 四氢呋喃 为溶剂， 反应 40.0h， 以118 mg的产率得到5,5'-(1E,1'E)-2,2'-(2,5-bis(2-iodoethoxy)-1,4-phenylene)bis(ethene-2,1-diyl)bis(1,2,3-tris(2-(2-methoxyethoxy)ethoxy)benzene)
  参考文献：
  名称：

  Highly Ordered Assembly of π-Stacked Distyrylbenzenes by Oligoadenines

  摘要：

  A well-defined nanofibrous structure with lengths of several hundred nanometers and cross-sectional width of a single size (similar to 6 +/- 0.5 nm) was self-assembled by oligoadenines, dA(20), and thymine-appended distyrylbenzene through binary complementary A-T hydrogen bond formation and the strong pi-pi stacking interactions. This demonstrated a useful supramolecular self-assembling approach to control the packing order of pi-conjugated molecules and provided a practical means to enhance the optical properties of a material.

  DOI：

  10.1021/ol101571h