1,2-bis(tert-butyldimethylsilyloxy)-4-{2-[4-(dimethylamino)phenyl]ethynyl}-5-{2-[4-(trifluoromethyl)phenyl]ethynyl}benzene | 1268344-83-7

• 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: 1,2-bis(tert-butyldimethylsilyloxy)-4-{2-[4-(dimethylamino)phenyl]ethynyl}-5-{2-[4-(trifluoromethyl)phenyl]ethynyl}benzene
• 英文别名: pCat-PECF3-PENMe2；4-[2-[4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]-N,N-dimethylaniline
• CAS: 1268344-83-7
• 化学式: C₃₇H₄₆F₃NO₂Si₂
• 分子量: 649.944
• InChiKey: XRGZGKQMJSHCAC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.34
• 重原子数：
  45
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  21.7
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  pCat-I-PENMe2 、 4-乙炔基-α,α,α-三氟甲苯 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 3.5h， 以57%的产率得到1,2-bis(tert-butyldimethylsilyloxy)-4-{2-[4-(dimethylamino)phenyl]ethynyl}-5-{2-[4-(trifluoromethyl)phenyl]ethynyl}benzene
  参考文献：
  名称：

  Optical properties of a donor–acceptor-substituted “hemi-cruciform” catechol derivative

  摘要：

  The optical properties of a novel catechol derivative have been studied: a very large solvatochromism of the emission spectra was observed, revealing an important low-energy intra-molecular charge-transfer. From our experiment, a chemical structure-polarizability relationship is studied according to the Lippert-Mataga correlation and compared to results obtained previously for analogous compounds. This synthetic strategy complemented with characterizations and theoretical analysis allows one to design specific charge-transfer compounds to be used as nonlinear chromophores and ligands in multifunctional complexes. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jphotochem.2010.02.012

文献信息

• Optical properties of a donor–acceptor-substituted “hemi-cruciform” catechol derivative
  作者：Christophe Aronica、Juliette Guérin、Jérôme Chauvin、Vincent Robert、Gilles Lemercier

  DOI：10.1016/j.jphotochem.2010.02.012

  日期：2010.4

  The optical properties of a novel catechol derivative have been studied: a very large solvatochromism of the emission spectra was observed, revealing an important low-energy intra-molecular charge-transfer. From our experiment, a chemical structure-polarizability relationship is studied according to the Lippert-Mataga correlation and compared to results obtained previously for analogous compounds. This synthetic strategy complemented with characterizations and theoretical analysis allows one to design specific charge-transfer compounds to be used as nonlinear chromophores and ligands in multifunctional complexes. (C) 2010 Elsevier B.V. All rights reserved.