1-(4-(1,3-dimethyl-3-(4-(methylamino)phenyl)ureido)phenyl)-1,3-dimethyl-3-(pyren-1-yl)urea | 949013-39-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 1-(4-(1,3-dimethyl-3-(4-(methylamino)phenyl)ureido)phenyl)-1,3-dimethyl-3-(pyren-1-yl)urea
• CAS: 949013-39-2
• 化学式: C₃₅H₃₃N₅O₂
• 分子量: 555.679
• InChiKey: DDQDICYECZURRQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.01
• 重原子数：
  42.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  59.13
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-(4-(1,3-dimethyl-3-(4-(methylamino)phenyl)ureido)phenyl)-1,3-dimethyl-3-(pyren-1-yl)urea 在 sodium hydride 、 三乙胺 作用下， 以 正己烷 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 6.0h， 生成 1-[4-(Dimethylamino)phenyl]-1,3-dimethyl-3-[4-[methyl-[methyl-[4-[methyl-[methyl(pyren-1-yl)carbamoyl]amino]phenyl]carbamoyl]amino]phenyl]urea
  参考文献：
  名称：

  Molecular Wire Behavior in π-Stacked Donor-Bridge-Acceptor Tertiary Arylureas

  摘要：

  The synthesis, structure, and electronic properties of a series of tertiary polyarylureas possessing pyrene and dimethylaniline capping groups separated by zero-to-four phenylenediamine bridging groups are described. These molecules adopt folded pi-stacked structures. The dynamics of photoinduced charge separation and charge recombination are investigated by femtosecond broadband pump-probe spectroscopy. The structure lacking a bridging group displays ultrafast charge separation (within 2 ps) and charge recombination typical of stacked dyad systems. Structures having one-to-four bridging groups undergo charge separation with decay times of 8-21 ps and charge recombination with decay times of 60-120 ps that are only weakly dependent upon the distance between the pyrene and dimethylaniline capping groups. This behavior is similar to that of wire-like systems having extended conjugated bridges and provides the first example of wire-like behavior in a pi-stacked donor-bridge-acceptor system.

  DOI：

  10.1021/ja073219n
• 作为产物：
  描述：

  methyl(pyren-1-yl)carbamic chloride 在 三乙胺 作用下， 以 甲苯 为溶剂， 反应 4.0h， 生成 1-(4-(1,3-dimethyl-3-(4-(methylamino)phenyl)ureido)phenyl)-1,3-dimethyl-3-(pyren-1-yl)urea
  参考文献：
  名称：

  Molecular Wire Behavior in π-Stacked Donor-Bridge-Acceptor Tertiary Arylureas

  摘要：

  The synthesis, structure, and electronic properties of a series of tertiary polyarylureas possessing pyrene and dimethylaniline capping groups separated by zero-to-four phenylenediamine bridging groups are described. These molecules adopt folded pi-stacked structures. The dynamics of photoinduced charge separation and charge recombination are investigated by femtosecond broadband pump-probe spectroscopy. The structure lacking a bridging group displays ultrafast charge separation (within 2 ps) and charge recombination typical of stacked dyad systems. Structures having one-to-four bridging groups undergo charge separation with decay times of 8-21 ps and charge recombination with decay times of 60-120 ps that are only weakly dependent upon the distance between the pyrene and dimethylaniline capping groups. This behavior is similar to that of wire-like systems having extended conjugated bridges and provides the first example of wire-like behavior in a pi-stacked donor-bridge-acceptor system.

  DOI：

  10.1021/ja073219n