tert-butyl 4-[3-{4-bromo[4-(tert-butoxycarbonyl)phenyl]anilino}(4-bromophenyl)anilino]benzoate | 255883-45-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: tert-butyl 4-[3-{4-bromo[4-(tert-butoxycarbonyl)phenyl]anilino}(4-bromophenyl)anilino]benzoate
• 英文别名: tert-butyl 4-(4-bromo-N-[3-[N-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]phenyl]anilino)benzoate
• CAS: 255883-45-5
• 化学式: C₄₀H₃₈Br₂N₂O₄
• 分子量: 770.561
• InChiKey: XHICXTXBKOILSQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.5
• 重原子数：
  48
• 可旋转键数：
  12
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  59.1
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-[3-{4-bromo[4-(tert-butoxycarbonyl)phenyl]anilino}(4-bromophenyl)anilino]benzoate 在 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 三叔丁基膦 、 sodium t-butanolate 作用下， 以 甲苯 为溶剂， 反应 48.0h， 生成 Tert-butyl 4-[13,19-bis(4-methoxyphenyl)-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaen-2-yl]benzoate
  参考文献：
  名称：

  Tetraazacyclophanes by Palladium-Catalyzed Aromatic Amination. Geometrically Defined, Stable, High-Spin Diradicals

  摘要：

  [GRAPHICS]Neutral tetraazacyclophanes were prepared in a one-step palladium-catalyzed amination reaction, Simple oxidation of these materials creates dication diradicals that are stable at room temperature and that are geometrically well defined. The electronic and magnetic properties of the dications were investigated by CV, UV-vis, and EPR spectroscopy. These spectral data and solution phase magnetic susceptibility measurements indicate high spin ground states in certain media. EPR zero field splitting parameters for the diradical suggest that the distance between the two radical sites can be approximated simply by the distance between alternating nitrogens in the macrocycle.

  DOI：

  10.1021/ol9912276
• 作为产物：
  描述：

  间苯二胺 在 palladium diacetate 、 bis(diphenylphosphinyl)ferrocene 、 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 三叔丁基膦 、 sodium t-butanolate 作用下， 以 甲苯 为溶剂， 反应 109.0h， 生成 tert-butyl 4-[3-{4-bromo[4-(tert-butoxycarbonyl)phenyl]anilino}(4-bromophenyl)anilino]benzoate
  参考文献：
  名称：

  Tetraazacyclophanes by Palladium-Catalyzed Aromatic Amination. Geometrically Defined, Stable, High-Spin Diradicals

  摘要：

  [GRAPHICS]Neutral tetraazacyclophanes were prepared in a one-step palladium-catalyzed amination reaction, Simple oxidation of these materials creates dication diradicals that are stable at room temperature and that are geometrically well defined. The electronic and magnetic properties of the dications were investigated by CV, UV-vis, and EPR spectroscopy. These spectral data and solution phase magnetic susceptibility measurements indicate high spin ground states in certain media. EPR zero field splitting parameters for the diradical suggest that the distance between the two radical sites can be approximated simply by the distance between alternating nitrogens in the macrocycle.

  DOI：

  10.1021/ol9912276