1,1,1-tris[(5,7-dihydro-6H-dibenzo[c-e]azepin-6-yl)methyl]ethane | 1196791-88-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 1,1,1-tris[(5,7-dihydro-6H-dibenzo[c-e]azepin-6-yl)methyl]ethane
• 英文别名: 6-[3-(5,7-Dihydrobenzo[d][2]benzazepin-6-yl)-2-(5,7-dihydrobenzo[d][2]benzazepin-6-ylmethyl)-2-methylpropyl]-5,7-dihydrobenzo[d][2]benzazepine
• CAS: 1196791-88-4
• 化学式: C₄₇H₄₅N₃
• 分子量: 651.894
• InChiKey: OKQFWZFTVHOALX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.1
• 重原子数：
  50
• 可旋转键数：
  6
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  9.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-(氨甲基)-2-甲基-1,3-丙二胺 、 2,2′-双(溴甲基)-1,1′-联苯 在 三乙胺 作用下， 以 乙腈 为溶剂， 反应 24.0h， 以18%的产率得到1,1,1-tris[(5,7-dihydro-6H-dibenzo[c-e]azepin-6-yl)methyl]ethane
  参考文献：
  名称：

  Atropoisomerism in Phosphepines and Azepines

  摘要：

  Free energy barriers to biaryl tropoinversion in metal complexes with tropos phosphepine and azepine ligands were determined by temperature-dependent P-31 NMR inversion-transfer experiments and line shape analysis of the temperature-dependent H-1 NMR spectra, respectively. The barrier in the PdCl2 complex of the azepine ligand was found to be slightly higher than that of the corresponding free ligand. Studies of a tridentate azepine ligand Suggested that Configurational change takes place without prior decoordination from the metal.

  DOI：

  10.1021/jo902047k

文献信息

• Atropoisomerism in Phosphepines and Azepines
  作者：Ester Fjellander、Zoltán Szabó、Christina Moberg

  DOI：10.1021/jo902047k

  日期：2009.12.4

  Free energy barriers to biaryl tropoinversion in metal complexes with tropos phosphepine and azepine ligands were determined by temperature-dependent P-31 NMR inversion-transfer experiments and line shape analysis of the temperature-dependent H-1 NMR spectra, respectively. The barrier in the PdCl2 complex of the azepine ligand was found to be slightly higher than that of the corresponding free ligand. Studies of a tridentate azepine ligand Suggested that Configurational change takes place without prior decoordination from the metal.