1-(2-benzyl-benzoisoquinoline-3-dione)-3-(4-chlorophenyl)-5-(diphenylamino)phenyl-2-pyrazoline | 1215171-31-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 1-(2-benzyl-benzoisoquinoline-3-dione)-3-(4-chlorophenyl)-5-(diphenylamino)phenyl-2-pyrazoline
• 英文别名: 6-[5-(4-chlorophenyl)-3-[4-(N-phenylanilino)phenyl]-3,4-dihydropyrazol-2-yl]-2-dodecylbenzo[de]isoquinoline-1,3-dione
• CAS: 1215171-31-5
• 化学式: C₅₁H₅₁ClN₄O₂
• 分子量: 787.445
• InChiKey: FYZHKOZLKFQSCJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.7
• 重原子数：
  58
• 可旋转键数：
  17
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  56.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1-(4-chlorophenyl)-3-(4-(diphenylamino)phenyl)prop-2-en-1-one 、 2-dodecyl-6-hydrazinyl-1H-benzo[de]isoquinoline-1,3(2H)-dione 在 盐酸 作用下， 以 乙醇 、 水 为溶剂， 以56%的产率得到1-(2-benzyl-benzoisoquinoline-3-dione)-3-(4-chlorophenyl)-5-(diphenylamino)phenyl-2-pyrazoline
  参考文献：
  名称：

  The synthesis and characterisation of novel pyrazoline derivatives containing triphenylamine

  摘要：

  Novel pyrazoline optical materials were synthesized and characterized using H-1, C-13 NMR and HRMS: the thermal, optical and electrochemical properties of the compounds were also investigated. Solvent effects on the fluorescence of the six compounds indicated that the emission wavelength was red-shifted with increase in solvent polarity. Quantum chemical calculations were used to obtain optimized ground-state geometry as well as spatial distributions of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) levels of the compounds. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.dyepig.2009.11.004