| 1585970-48-4

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• CAS: 1585970-48-4
• 化学式: C₂₇H₃₆N₄O₂
• 分子量: 448.608
• InChiKey: ZOKVNZLIZUIOQC-VAWYXSNFSA-N

物化性质

• 熔点：
  148 °C
• 沸点：
  613.8±57.0 °C(predicted)
• 密度：
  1.096±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6.96
• 重原子数：
  33.0
• 可旋转键数：
  15.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  72.92
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  、 对苯二甲酰氯 在 吡啶 作用下， 反应 12.03h， 以71%的产率得到2-[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]-5-[4-[5-[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
  参考文献：
  名称：

  Supergelation via Purely Aromatic π–π Driven Self-Assembly of Pseudodiscotic Oxadiazole Mesogens

  摘要：

  A series of highly luminescent oxadiazole-based stilbene molecules (OXD4, OXD8, OXD10, and OXD12) exhibiting interesting enantiotropic liquid crystalline and gelation properties have been synthesized and characterized. The molecules possessing longer alkyl substituents, OXD10 and OXD12, possess a pseudodisc shape and are capable of behaving as supergelators in nonpolar solvents, forming self-standing gels with very high thermal and mechanical stability. Notably the self-assembly of these molecules, which do not possess any hydrogen-bonding motifs normally observed in most reported supergelators, is driven purely by pi-stacking interactions of the constituent molecules. The d-spacing ratios estimated from XRD analysis of OXD derivatives possessing longer alkyl chains show that the molecules are arranged in a columnar fashion in the mesogens and the self-assembled nanofibers formed in the gelation process.

  DOI：

  10.1021/ja500607d
• 作为产物：
  描述：

  3,4-二羟基苯甲醛 在 sodium azide 、 sodium hydride 、 potassium carbonate 、 氯化铵 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 27.34h， 生成
  参考文献：
  名称：

  Supergelation via Purely Aromatic π–π Driven Self-Assembly of Pseudodiscotic Oxadiazole Mesogens

  摘要：

  A series of highly luminescent oxadiazole-based stilbene molecules (OXD4, OXD8, OXD10, and OXD12) exhibiting interesting enantiotropic liquid crystalline and gelation properties have been synthesized and characterized. The molecules possessing longer alkyl substituents, OXD10 and OXD12, possess a pseudodisc shape and are capable of behaving as supergelators in nonpolar solvents, forming self-standing gels with very high thermal and mechanical stability. Notably the self-assembly of these molecules, which do not possess any hydrogen-bonding motifs normally observed in most reported supergelators, is driven purely by pi-stacking interactions of the constituent molecules. The d-spacing ratios estimated from XRD analysis of OXD derivatives possessing longer alkyl chains show that the molecules are arranged in a columnar fashion in the mesogens and the self-assembled nanofibers formed in the gelation process.

  DOI：

  10.1021/ja500607d