6-(3,5-dimethylphenyl)imino-N-[4-[[4-[[6-(3,5-dimethylphenyl)imino-4-methylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-4-methylimino-1H-1,3,5-triazin-2-amine | 1402920-53-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 偶氮苯
• 英文名称: 6-(3,5-dimethylphenyl)imino-N-[4-[[4-[[6-(3,5-dimethylphenyl)imino-4-methylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-4-methylimino-1H-1,3,5-triazin-2-amine
• CAS: 1402920-53-9
• 化学式: C₃₆H₃₈N₁₄
• 分子量: 666.792
• InChiKey: PNBJPGRPQRERRA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  50
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  171
• 氢给体数：
  6
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  三聚氯氰 、 1-氨基-3,5-二甲苯 、 甲胺 、 对二氨基偶氮苯 在 N,N-二异丙基乙胺 作用下， 以 丙酮 、 水 为溶剂， 反应 18.0h， 以55%的产率得到6-(3,5-dimethylphenyl)imino-N-[4-[[4-[[6-(3,5-dimethylphenyl)imino-4-methylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-4-methylimino-1H-1,3,5-triazin-2-amine
  参考文献：
  名称：

  One ring to rule them all: effect of aryl substitution on glass-forming ability in mexylaminotriazine molecular glasses

  摘要：

  Mexylaminotriazines are an exciting new class of small molecules capable of forming glassy phases (molecular glasses) that have shown outstanding glass-forming properties and resistance to crystallization. The effect of the structure of the 'headgroup' at the 2-position of the triazine ring on glass-forming properties has been studied, but the role of the arylamino substituents is unclear, though it has been shown that one of the aryl groups can be substituted with other aryl groups without loss of glass-forming ability. Herein, a library of mexylaminotriazine derivatives with various arylamino and cycloalkylamino groups has been synthesized and characterized. It was found that glass-forming ability is tolerant to a wide range of substituents, with all the compounds reported being capable of forming glassy phases, and only one compound crystallizing upon heating. On the other hand, the structure of the ancillary group has a profound impact on the glass transition temperatures (T-g) of the compounds, with values ranging from 52 to 131 degrees C having been obtained. Several trends between substitution pattern and T-g were observed. Crown Copyright (C) 2012 Published by Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2012.09.103

文献信息

• One ring to rule them all: effect of aryl substitution on glass-forming ability in mexylaminotriazine molecular glasses
  作者：Rukan N. Eren、André Plante、Alexandre Meunier、Audrey Laventure、Yishen Huang、Jennie G. Briard、Kelvin J. Creber、Christian Pellerin、Armand Soldera、Olivier Lebel

  DOI：10.1016/j.tet.2012.09.103

  日期：2012.12

  Mexylaminotriazines are an exciting new class of small molecules capable of forming glassy phases (molecular glasses) that have shown outstanding glass-forming properties and resistance to crystallization. The effect of the structure of the 'headgroup' at the 2-position of the triazine ring on glass-forming properties has been studied, but the role of the arylamino substituents is unclear, though it has been shown that one of the aryl groups can be substituted with other aryl groups without loss of glass-forming ability. Herein, a library of mexylaminotriazine derivatives with various arylamino and cycloalkylamino groups has been synthesized and characterized. It was found that glass-forming ability is tolerant to a wide range of substituents, with all the compounds reported being capable of forming glassy phases, and only one compound crystallizing upon heating. On the other hand, the structure of the ancillary group has a profound impact on the glass transition temperatures (T-g) of the compounds, with values ranging from 52 to 131 degrees C having been obtained. Several trends between substitution pattern and T-g were observed. Crown Copyright (C) 2012 Published by Elsevier Ltd. All rights reserved.