2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-d20 | 1357827-40-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-d20
• 英文别名: 2,9-Bis(methyl-d3)-4,7-bis(phenyl-d5)-1,10-phenanthroline-3,5,6,8-d4；3,5,6,8-tetradeuterio-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)-2,9-bis(trideuteriomethyl)-1,10-phenanthroline
• CAS: 1357827-40-7
• 化学式: C₂₆H₂₀N₂
• 分子量: 380.299
• InChiKey: STTGYIUESPWXOW-WRNFXZLBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.73
• 重原子数：
  28.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  25.78
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  2,9-二甲基-4,7二苯基-1,10-菲啰啉 在 platinum on activated charcoal 、 重水 作用下， 反应 96.0h， 以50%的产率得到2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-d20
  参考文献：
  名称：

  Deuteration of molecules for neutron reflectometry on organic light-emitting diode thin films

  摘要：

  Deuterated forms of aromatic charge transporting heterocycles 2 and 3 used in organic light-emitting diodes have been produced by hydrothermal reactions, catalyzed by Pt/C or Pd/C. Comprehensive analysis by mass spectroscopy, H-1, H-2 and C-13 NMR enables determination of the overall quantity of D atoms present, as well as the level of deuteration at each molecular site. The roles of solubility and steric availability in deuteration are discussed in the light of these results. Neutron reflectometry indicates excellent scattering contrast between protonated and deuterated forms of these molecules, with nanoscale thin films showing the same density as in their bulk molecular forms. Although used for morphological studies of thin films typically used in OLEDs, the synthetic and analysis methods described here are generic and suitable for deuteration of other conjugated aromatic heterocycles and other optoelectronic devices. Crown Copyright (C) 2011 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.12.032