1,4,5-三甲基-2-苯基-1H-咪唑 | 152536-39-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1,4,5-三甲基-2-苯基-1H-咪唑
• 英文名称: 1,4,5-Trimethyl-2-phenylimidazole
• 英文别名: 1,4,5-Trimethyl-2-phenyl-1H-imidazole
• CAS: 152536-39-5
• 化学式: C₁₂H₁₄N₂
• 分子量: 186.257
• InChiKey: GWGODZWLKFUEOY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1,4,5-三甲基-2-苯基-1H-咪唑 在 正丁基锂 作用下， 以 四氢呋喃 、 乙醚 、 正戊烷 为溶剂， 反应 7.5h， 生成
  参考文献：
  名称：

  Method of forming metal complex compound, and organic electroluminescence device

  摘要：

  提供形成发光有机金属配合物的方法，确保在有机电致发光器件中使用时具有高耐久性。例如，根据以下反应方案制备化合物106。

  公开号：

  US09062084B2
• 作为产物：
  描述：

  在 溶剂黄146 、 锌 作用下， 以 水 为溶剂， 反应 1.0h， 以1.8 g的产率得到1,4,5-三甲基-2-苯基-1H-咪唑
  参考文献：
  名称：

  Cyclometalated Iridium(III) Complexes Based on Phenyl-Imidazole Ligand

  摘要：

  Phenyl-imidazole-based ligands with various substitution patterns have been used as the main ligand for heteroleptic bis-cyclometalated Iridium complexes. Two series of complexes have been prepared and their photophysical and electrochemical properties were studied. The phosphorescence emission maxima range from about 490 to 590 nm, that is, from greenish-blue to orange. The first series is of the form Ir(L)(2)(acac) (L: a phenyl-imidazole based ligand; acac: acetylacetonate). In the first complex, la, L is 1,4,5-trimethyl-2-phenyl-1H-imidazole. Then, methyl groups are replaced with phenyl groups and chlorines are grafted on the cyclometalated phenyl ring. The second series is of the form Ir(4,5-dimethyl-1,2-diphenyl-1H-imidazole)(2)(L-a) (L-a: ancillary ligand being acetylacetonate, acac, N,N-dimethylamir o-picolinate, NPic, picolinate, Pic, or 2-(diphenylphosphino)acetic acid, P). These series show that modifying the substitution pattern on the ligands can alter the photophysical and electrochemical properties of the complexes. Overall, we show that compared to complexes containing phenyl-pyridine ligands, highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) are more delocalized over the entire main ligand in complexes containing phenyl-imidazole. Contrary to expectations, when chlorine atoms are used as strong acceptor substituents on the orthometalated phenyl, a red shift of the emission is observed. This behavior has been rationalized using theoretical calculations on the excited state of the chloro-substituted complex 3a compared to the model 1a.

  DOI：

  10.1021/ic901834v

文献信息

• Palladium-Catalyzed Desulfitative CH Arylation of Heteroarenes with Sodium Sulfinates
  作者：Bo Liu、Qiang Guo、Yangyang Cheng、Jingbo Lan、Jingsong You

  DOI：10.1002/chem.201102644

  日期：2011.11.25

  Desulfitative CH arylation: Palladium‐catalyzed desulfitative CH arylation of heteroarenes with sodium sulfinates has been disclosed to construct aryl–heteroaryl bonds without the need for any extra ligands (see scheme).

  DesulfitativeÇ  ħ芳基化：钯催化desulfitativeÇ  H带钠亚磺酸盐杂芳烃的芳基化已经公开于构建体的芳基-杂芳基键，而不需要任何额外的配体（参见方案）。
• Organic light emitting materials and devices
  申请人：Lin Chun

  公开号：US20060008670A1

  公开（公告）日：2006-01-12

  An organic light emitting device is provided. The device has an anode, a cathode and an organic layer disposed between the anode and the cathode. The organic layer comprises a compound further comprising one or more arylimidazole, aryltriazole, or aryltetrazole derivative ligands coordinated to a metal center. The ligand has the structure:

  提供了一种有机发光器件。该器件具有阳极、阴极和位于阳极和阴极之间的有机层。该有机层包括一种化合物，其进一步包括一个或多个芳基咪唑，芳基三唑或芳基四唑衍生物配体与金属中心配位。该配体具有以下结构：
• METAL COMPLEXES
  申请人：Stoessel Philipp

  公开号：US20130082209A1

  公开（公告）日：2013-04-04

  The present invention relates to metal complexes and to elec tronic devices, in particular organic electroluminescent devices, com-pris ing these metal complexes. M(L)n(L′)m (formula 1), where the compound of the gene ral formula (1) contains a moiety M(L)n of the formula (2).

  本发明涉及金属配合物和电子设备，特别是包含这些金属配合物的有机电致发光器件。其中，通式（1）的化合物包含式（2）的M(L)n基团。
• Metal Complexes
  申请人：MERCK PATENT GMBH

  公开号：US20150333280A1

  公开（公告）日：2015-11-19

  The present invention relates to metal complexes and to electronic devices, in particular organic electroluminescent devices, comprising these metal complexes.

  本发明涉及金属配合物以及包括这些金属配合物的电子设备，特别是有机电致发光器件。
• Lousame, Mariela; Fernandez, Alberto; Lopez-Torres, Margarita, European Journal of Inorganic Chemistry
  作者：Lousame, Mariela、Fernandez, Alberto、Lopez-Torres, Margarita、Vazquez-Garcia, Digna、Vila, Jose M.、et al.

  DOI：——

  日期：——