5,5'-((3-nitrophenyl)methylene)bis(2-methyl-1H-pyrrole) | 1062534-45-5

• 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: 5,5'-((3-nitrophenyl)methylene)bis(2-methyl-1H-pyrrole)
• CAS: 1062534-45-5
• 化学式: C₁₇H₁₇N₃O₂
• 分子量: 295.341
• InChiKey: HYQVDQHCZSCMFI-UHFFFAOYSA-N

物化性质

• 沸点：
  489.3±45.0 °C(predicted)
• 密度：
  1.263±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.05
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  74.72
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  5,5'-((3-nitrophenyl)methylene)bis(2-methyl-1H-pyrrole) 在 2,3-二氯-5,6-二氰基-1,4-苯醌 、 三乙胺 、 三氟化硼乙醚 作用下， 以 乙腈 为溶剂， 反应 0.66h， 生成 5,5-difluoro-3,7-dimethyl-10-(3-nitrophenyl)-3H-5l5-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-3-ide
  参考文献：
  名称：

  Self-assembly via intermolecular hydrogen-bonding between o-/m-/p-NH2 and BF2 groups on dipyrromethenes

  摘要：

  Boron difluoride dipyrromethenes bearing configurationally different amine groups on a meso-phenyl ring were prepared and crystallized. The ortho- and para-amino groups allow the phenyl group to inductively release greater electron density into the dipyrromethenes resulting in relatively strong intermolecular hydrogen-bonding with the terminal BF(2) groups, whereas the meta-analog formed weaker hydrogen-bonds. The intensities of the (1)H NMR peaks in concentrated solutions all increased with F-decoupling. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.07.045
• 作为产物：
  描述：

  2-甲基吡咯 、 间硝基苯甲醛 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 5,5'-((3-nitrophenyl)methylene)bis(2-methyl-1H-pyrrole)
  参考文献：
  名称：

  Self-assembly via intermolecular hydrogen-bonding between o-/m-/p-NH2 and BF2 groups on dipyrromethenes

  摘要：

  Boron difluoride dipyrromethenes bearing configurationally different amine groups on a meso-phenyl ring were prepared and crystallized. The ortho- and para-amino groups allow the phenyl group to inductively release greater electron density into the dipyrromethenes resulting in relatively strong intermolecular hydrogen-bonding with the terminal BF(2) groups, whereas the meta-analog formed weaker hydrogen-bonds. The intensities of the (1)H NMR peaks in concentrated solutions all increased with F-decoupling. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2008.07.045