3',4''-(4,7-diphenyl-1,10-phenanthroline-2,9-diyl)bis(N,N-diphenylbiphenyl-4-amine) | 1009362-87-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 3',4''-(4,7-diphenyl-1,10-phenanthroline-2,9-diyl)bis(N,N-diphenylbiphenyl-4-amine)
• 英文别名: 4-[4-[4,7-diphenyl-9-[4-[4-(N-phenylanilino)phenyl]phenyl]-1,10-phenanthrolin-2-yl]phenyl]-N,N-diphenylaniline
• CAS: 1009362-87-1
• 化学式: C₇₂H₅₀N₄
• 分子量: 971.216
• InChiKey: RLJIGTOYMSUSLY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.8
• 重原子数：
  76
• 可旋转键数：
  12
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  32.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4,7-二苯基-1,10-菲罗啉 、 4-溴-4'-(二苯氨基)联苯 在 正丁基锂 、 manganese(IV) oxide 作用下， 以 乙醚 、 正己烷 、 甲苯 、 二氯甲烷 为溶剂， 以40.5%的产率得到3',4''-(4,7-diphenyl-1,10-phenanthroline-2,9-diyl)bis(N,N-diphenylbiphenyl-4-amine)
  参考文献：
  名称：

  Novel Bipolar Bathophenanthroline Containing Hosts for Highly Efficient Phosphorescent OLEDs

  摘要：

  The electronic structures of eight bathophenanthroline derivatives were elucidated by DFT calculations, and four representatives of which CZBP, m-CZBP, m-TPAP, and BPABP were synthesized and employed as the hosts to afford highly efficient phosphorescent OLEDs. The calculated molecular orbital energies agree well with the experimental results, which further demonstrates that the localization of HOMO and LUMO at the respective hole- and electron-transporting moieties is desirable in bipolar molecular designs.

  DOI：

  10.1021/ol702773d

文献信息

• Novel Bipolar Bathophenanthroline Containing Hosts for Highly Efficient Phosphorescent OLEDs
  作者：Ziyi Ge、Teruaki Hayakawa、Shinji Ando、Mitsuru Ueda、Toshiyuki Akiike、Hidetoshi Miyamoto、Toru Kajita、Masa-aki Kakimoto

  DOI：10.1021/ol702773d

  日期：2008.2.1

  The electronic structures of eight bathophenanthroline derivatives were elucidated by DFT calculations, and four representatives of which CZBP, m-CZBP, m-TPAP, and BPABP were synthesized and employed as the hosts to afford highly efficient phosphorescent OLEDs. The calculated molecular orbital energies agree well with the experimental results, which further demonstrates that the localization of HOMO and LUMO at the respective hole- and electron-transporting moieties is desirable in bipolar molecular designs.