1,3-Bis[4-tert-butyl-2-[2-[5-tert-butyl-2-[[4-tert-butyl-2-[2-[5-tert-butyl-2-[[4-tert-butyl-2-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoylamino]phenyl]ethynyl]phenyl]carbamoylamino]phenyl]ethynyl]phenyl]urea | 1400998-82-4

• 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: 1,3-Bis[4-tert-butyl-2-[2-[5-tert-butyl-2-[[4-tert-butyl-2-[2-[5-tert-butyl-2-[[4-tert-butyl-2-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoylamino]phenyl]ethynyl]phenyl]carbamoylamino]phenyl]ethynyl]phenyl]urea
• CAS: 1400998-82-4
• 化学式: C₁₂₃H₁₄₄N₁₀O₇
• 分子量: 1874.56
• InChiKey: GJQZZWYNAVQFBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  29.7
• 重原子数：
  140
• 可旋转键数：
  32
• 环数：
  10.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  246
• 氢给体数：
  12
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  1,3-Bis[4-tert-butyl-2-[2-[5-tert-butyl-2-[[4-tert-butyl-2-[2-[5-tert-butyl-2-[[4-tert-butyl-2-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoylamino]phenyl]ethynyl]phenyl]carbamoylamino]phenyl]ethynyl]phenyl]urea 、 四丁基氯化铵 以 氘代丙酮 、 甲醇-d3 为溶剂， 生成
  参考文献：
  名称：

  Helically Foldable Diphenylureas as Anion Receptors: Modulation of the Binding Affinity by the Chain Length

  摘要：

  Using a series of diphenylureas capable of folding to helical conformations, the binding trends have been compared between two anions of different sizes, chloride and sulfate. The binding constant for the sulfate ion steadily increases from monomer to pentamer as the chain length increases, but for the chloride ion it increases up until the trimer and then reaches a plateau.

  DOI：

  10.1021/ol302266w
• 作为产物：
  描述：

  N,N'-di(4-tert-butyl-2-iodophenyl)urea 、 在 四(三苯基膦)钯 、 三乙胺 、 copper(II) sulfate 、 sodium ascorbate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 5.08h， 以19%的产率得到1,3-Bis[4-tert-butyl-2-[2-[5-tert-butyl-2-[[4-tert-butyl-2-[2-[5-tert-butyl-2-[[4-tert-butyl-2-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carbamoylamino]phenyl]ethynyl]phenyl]carbamoylamino]phenyl]ethynyl]phenyl]urea
  参考文献：
  名称：

  Helically Foldable Diphenylureas as Anion Receptors: Modulation of the Binding Affinity by the Chain Length

  摘要：

  Using a series of diphenylureas capable of folding to helical conformations, the binding trends have been compared between two anions of different sizes, chloride and sulfate. The binding constant for the sulfate ion steadily increases from monomer to pentamer as the chain length increases, but for the chloride ion it increases up until the trimer and then reaches a plateau.

  DOI：

  10.1021/ol302266w