4-(morpholin-4-yl)-5-((3,3'-dimethyl(1,1'-biphenyl)-4-yl)oxy)phthalodinitrile | 696619-39-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-(morpholin-4-yl)-5-((3,3'-dimethyl(1,1'-biphenyl)-4-yl)oxy)phthalodinitrile
• 英文别名: 4-[2-Methyl-4-(3-methylphenyl)phenoxy]-5-morpholin-4-ylbenzene-1,2-dicarbonitrile
• CAS: 696619-39-3
• 化学式: C₂₆H₂₃N₃O₂
• 分子量: 409.488
• InChiKey: YQMQSNCTMLSDAS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  69.3
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-(morpholin-4-yl)-5-((3,3'-dimethyl(1,1'-biphenyl)-4-yl)oxy)phthalodinitrile 在 copper(II) acetate monohydrate 、 尿素 作用下， 反应 2.0h， 以41%的产率得到copper tetra-4-(morpholin-4-yl)-tetra-5-{[3,3'-dimethyl(1,1'-biphenyl)-4-yl]oxy}phthalocyanine
  参考文献：
  名称：

  Nucleophilic substitution in 4-bromo-5-nitrophthalodinitrile: IX. Synthesis of 4-(morpholin-4-yl)-5-aryloxyphthalodinitriles and copper phthalocyanines based thereon

  摘要：

  Nucleophilic aromatic substitution of bromine in 4-bromo-5-nitrophthalodinitrile with the morpholine residue and the subsequent substitution of nitro group with the aryloxy one yielded 4-morpholyl-5-aryloxyphthalodinitriles. From these substances octasubstituted copper phthalocyanines were synthesized, and their physicochemical properties were studied.

  DOI：

  10.1134/s1070363209050260
• 作为产物：
  描述：

  3,3'-dimethyl(1,1'-biphenyl)-4-ol 、 4-morpholino-5-nitrophthalinonitrile 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以81%的产率得到4-(morpholin-4-yl)-5-((3,3'-dimethyl(1,1'-biphenyl)-4-yl)oxy)phthalodinitrile
  参考文献：
  名称：

  Nucleophilic substitution in 4-bromo-5-nitrophthalodinitrile: IX. Synthesis of 4-(morpholin-4-yl)-5-aryloxyphthalodinitriles and copper phthalocyanines based thereon

  摘要：

  Nucleophilic aromatic substitution of bromine in 4-bromo-5-nitrophthalodinitrile with the morpholine residue and the subsequent substitution of nitro group with the aryloxy one yielded 4-morpholyl-5-aryloxyphthalodinitriles. From these substances octasubstituted copper phthalocyanines were synthesized, and their physicochemical properties were studied.

  DOI：

  10.1134/s1070363209050260