2-thienyl-4,6-bis(4-di(N,N-ethyl)aminostyryl)pyrimidine | 1620909-22-9

• 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: 2-thienyl-4,6-bis(4-di(N,N-ethyl)aminostyryl)pyrimidine
• CAS: 1620909-22-9
• 化学式: C₃₂H₃₆N₄S
• 分子量: 508.731
• InChiKey: IMMKKTPVKQMEQL-JYFOCSDGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.24
• 重原子数：
  37.0
• 可旋转键数：
  11.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  32.26
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  2-噻吩硼酸 、 在 四(三苯基膦)钯 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以80%的产率得到2-thienyl-4,6-bis(4-di(N,N-ethyl)aminostyryl)pyrimidine
  参考文献：
  名称：

  Design, synthesis, linear and nonlinear photophysical properties and biological imaging application of a novel Λ-type pyrimidine-based thiophene derivative

  摘要：

  A novel D-pi-A-pi-D type thiophene pyrimidine derivative, 2,2'-thiophene-4, 6-bis (4-N,N-diethylbenzene ethenyl) pyrimidine (L), was designed, synthesized via Knoevenagel and Suzuki coupling reactions, and fully characterized. The results of X-ray diffraction analysis revealed that single crystal of L belongs to P2(1)2(1)2(1) non-centrosymmetric space group, and the whole molecular skeleton exhibits a good coplanarity. Systematic photophysical properties were investigated for L. The connections between the properties and structure were explained relying on theoretical calculation. The thiophene pyrimidine derivative shows strong third-order nonlinear optical response and large two-photon absorption (2PA) cross section in high polar solvents. Finally, preliminary exploration in biological imaging also has been carried out, it shows a good biological application prospect. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2014.04.058