3-bromo-4-(2,6-diisopropylphenyl)-5-phenyl-4H-[1,2,4]triazole | 1612143-50-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-bromo-4-(2,6-diisopropylphenyl)-5-phenyl-4H-[1,2,4]triazole
• 英文别名: 3-bromo-4-(2,6-diisopropylphenyl)-5-phenyl-4H-1,2,4-triazole；3-bromo-4-[2,6-di(propan-2-yl)phenyl]-5-phenyl-1,2,4-triazole
• CAS: 1612143-50-6
• 化学式: C₂₀H₂₂BrN₃
• 分子量: 384.319
• InChiKey: PHWUFBXAPMVXCC-UHFFFAOYSA-N

物化性质

• 沸点：
  499.8±55.0 °C(predicted)
• 密度：
  1.28±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  30.7
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-bromo-4-(2,6-diisopropylphenyl)-5-phenyl-4H-[1,2,4]triazole 、 2-甲基苯硼酸 在 2-双环己基膦-2',6'-二甲氧基联苯 、 potassium phosphate 、 tris-(dibenzylideneacetone)dipalladium(0) 作用下， 以 甲苯 为溶剂， 反应 16.5h， 以75%的产率得到3-phenyl-4-(2,6-diisopropylphenyl)-5-(2-methylphenyl)-1,2,4-4H-triazole
  参考文献：
  名称：

  [EN] BLUE LUMINESCENT COMPOUNDS
  [FR] COMPOSÉS LUMINESCENTS BLEUS

  摘要：

  提供一种具有II式的化合物。在II式中：R1可以是具有1-6个碳原子的烷基，具有3-6个碳原子的硅烷基或其氘代物；R2可以是烷基，硅烷基，芳基或其氘代物；a和c相同或不同，是0-4的整数；b是0-5的整数。

  公开号：

  WO2014085296A1
• 作为产物：
  描述：

  4-(2,6-diisopropylphenyl)-3-phenyl-4H-[1,2,4]triazole 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 四氯化碳 、 溶剂黄146 为溶剂， 反应 7.75h， 以80%的产率得到3-bromo-4-(2,6-diisopropylphenyl)-5-phenyl-4H-[1,2,4]triazole
  参考文献：
  名称：

  Highly Quantum Efficient Phosphorescent Sky Blue Emitters Based on Diastereomeric Iridium(III) Complexes of Atropisomeric 5-Aryl-4H-1,2,4-triazole Ligands

  摘要：

  Homoleptic fac-(IrL3)-L-III complexes of 5-ary1-4H-1,2,4-triazole ligands are sky blue emitters. When unsymmetrically substituted, the triazole ligands exhibit atropisomerism, and upon cyclometalation to Ir(III) a mixture of diastereomers Ph is formed. We have isolated and structurally characterized all four possible diastereomers of the fac-(IrL3)-L-III complex formed Ph upon cyclometalation of an atropisomeric 5-ary1-4H-1,2,4-triazole ligand onto The phosphorescent blue emitting materials reported herein are among the most efficient to date, with quantum efficiencies above 95%.

  DOI：

  10.1021/acs.organomet.5b00198

文献信息

• BLUE LUMINESCENT COMPOUNDS
  申请人：E I DU PONT DE NEMOURS AND COMPANY

  公开号：US20160049598A1

  公开（公告）日：2016-02-18

  There is provided a compound having Formula II In Formula II: R 1 and R 3 are the same of different and can be alkyl, branched alkyl, cyclic alkyl, silyl, aryl, deuterated alkyl, deuterated branched alkyl, deuterated cyclic alkyl, deuterated silyl, and deuterated aryl; R 2 is the same or different at each occurrence and can be D, alkyl, branched alkyl, cyclic alkyl, silyl, aryl, deuterated alkyl, deuterated branched alkyl, deuterated cyclic alkyl, deuterated silyl, and deuterated aryl; R 4 can be H or D; and a is an integer from 0-5.

  提供了一个具有化学式II的化合物 在化学式II中：R1和R3相同或不同，可以是烷基，支链烷基，环烷基，硅基，芳基，氘代烷基，氘代支链烷基，氘代环烷基，氘代硅基和氘代芳基；R2在每次出现时相同或不同，可以是D，烷基，支链烷基，环烷基，硅基，芳基，氘代烷基，氘代支链烷基，氘代环烷基，氘代硅基和氘代芳基；R4可以是H或D；a是0-5之间的整数。
• US9478757B2
  申请人：——

  公开号：US9478757B2

  公开（公告）日：2016-10-25
• US9843001B2
  申请人：——

  公开号：US9843001B2

  公开（公告）日：2017-12-12
• Highly Quantum Efficient Phosphorescent Sky Blue Emitters Based on Diastereomeric Iridium(III) Complexes of Atropisomeric 5-Aryl-4<i>H</i>-1,2,4-triazole Ligands
  作者：Jerald Feldman、Giang D. Vo、Charles D. McLaren、Troy C. Gehret、Kyung-Ho Park、Jeffrey S. Meth、Will J. Marshall、Joseph Buriak、Lois M. Bryman、Kerwin D. Dobbs、Thomas H. Scholz、Steve G. Zane

  DOI：10.1021/acs.organomet.5b00198

  日期：2015.8.10

  Homoleptic fac-(IrL3)-L-III complexes of 5-ary1-4H-1,2,4-triazole ligands are sky blue emitters. When unsymmetrically substituted, the triazole ligands exhibit atropisomerism, and upon cyclometalation to Ir(III) a mixture of diastereomers Ph is formed. We have isolated and structurally characterized all four possible diastereomers of the fac-(IrL3)-L-III complex formed Ph upon cyclometalation of an atropisomeric 5-ary1-4H-1,2,4-triazole ligand onto The phosphorescent blue emitting materials reported herein are among the most efficient to date, with quantum efficiencies above 95%.
• [EN] BLUE LUMINESCENT COMPOUNDS<br/>[FR] COMPOSÉS LUMINESCENTS BLEUS
  申请人：DU PONT

  公开号：WO2014085296A1

  公开（公告）日：2014-06-05

  There is provided a compound having Formula II. In Formula II: R1 can be alkyl having 1-6 carbons, silyl having 3-6 carbons, or a deuterated analog thereof; R2 can be alkyl, silyl, aryl, or a deuterated analog thereof; a and c are the same or different and are an integer from 0-4; and b is an integer from 0-5.

  提供一种具有II式的化合物。在II式中：R1可以是具有1-6个碳原子的烷基，具有3-6个碳原子的硅烷基或其氘代物；R2可以是烷基，硅烷基，芳基或其氘代物；a和c相同或不同，是0-4的整数；b是0-5的整数。