bis(3-carbamoyl-2,4,6-trimethylphenyl)methane | 1046147-49-2

• 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: bis(3-carbamoyl-2,4,6-trimethylphenyl)methane
• CAS: 1046147-49-2
• 化学式: C₂₁H₂₆N₂O₂
• 分子量: 338.45
• InChiKey: ULJWYLJGLQYVCD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.33
• 重原子数：
  25.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  86.18
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  bis(3-carbamoyl-2,4,6-trimethylphenyl)methane 在 硫酸 、 三氟乙酸 作用下， 以 水 为溶剂， 反应 3.0h， 以81%的产率得到bis(3-carboxy-2,4,6-trimethylphenyl)methane
  参考文献：
  名称：

  Non-coplanar aromatic carboxylic acids: Unusual conformation-dependent self-assembly and pseudopolymorphism of di(3-carboxymesityl)methane

  摘要：

  The dicarboxylic acids 3 and 4, i.e., di(3-carboxy-2,4,6-trimethylphenyl)methane and di(3-carboxyphenyl)methane, are created by a methylene tethering of mesitoic acid and benzoic acid, respectively. These diacids may explore two low energy conformations. viz., syn and anti. Whereas the syn-diacid 3 is found to undergo self-assembly in the solid state via it very rare tetrameric motif, the anti-diacid 3 is found to exhibit pseudopolymorphism with guest molecules such as DMSO and PhOH-H2O. The unusual patterns of assembly and the occurrence of pseudopolymorphism for the syn and anti conformers, respectively, appear to emanate from all unique structural feature that emerges as a consequence of tethering. It appears that the molecules that contain strongly interacting functional groups in non-coplanar aryl rings will stiffer from packing problems, which manifests itself ill a new mode of packing and the phenomenon of pseudopolymorphism. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.10.019
• 作为产物：
  描述：

  bis(3-cyano-2,4,6-trimethylphenyl)methane 在 硫酸 作用下， 以 溶剂黄146 为溶剂， 反应 16.0h， 以83%的产率得到bis(3-carbamoyl-2,4,6-trimethylphenyl)methane
  参考文献：
  名称：

  Non-coplanar aromatic carboxylic acids: Unusual conformation-dependent self-assembly and pseudopolymorphism of di(3-carboxymesityl)methane

  摘要：

  The dicarboxylic acids 3 and 4, i.e., di(3-carboxy-2,4,6-trimethylphenyl)methane and di(3-carboxyphenyl)methane, are created by a methylene tethering of mesitoic acid and benzoic acid, respectively. These diacids may explore two low energy conformations. viz., syn and anti. Whereas the syn-diacid 3 is found to undergo self-assembly in the solid state via it very rare tetrameric motif, the anti-diacid 3 is found to exhibit pseudopolymorphism with guest molecules such as DMSO and PhOH-H2O. The unusual patterns of assembly and the occurrence of pseudopolymorphism for the syn and anti conformers, respectively, appear to emanate from all unique structural feature that emerges as a consequence of tethering. It appears that the molecules that contain strongly interacting functional groups in non-coplanar aryl rings will stiffer from packing problems, which manifests itself ill a new mode of packing and the phenomenon of pseudopolymorphism. (C) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.10.019

文献信息

• Non-coplanar aromatic carboxylic acids: Unusual conformation-dependent self-assembly and pseudopolymorphism of di(3-carboxymesityl)methane
  作者：Jarugu Narasimha Moorthy、Palani Natarajan

  DOI：10.1016/j.molstruc.2007.10.019

  日期：2008.8

  The dicarboxylic acids 3 and 4, i.e., di(3-carboxy-2,4,6-trimethylphenyl)methane and di(3-carboxyphenyl)methane, are created by a methylene tethering of mesitoic acid and benzoic acid, respectively. These diacids may explore two low energy conformations. viz., syn and anti. Whereas the syn-diacid 3 is found to undergo self-assembly in the solid state via it very rare tetrameric motif, the anti-diacid 3 is found to exhibit pseudopolymorphism with guest molecules such as DMSO and PhOH-H2O. The unusual patterns of assembly and the occurrence of pseudopolymorphism for the syn and anti conformers, respectively, appear to emanate from all unique structural feature that emerges as a consequence of tethering. It appears that the molecules that contain strongly interacting functional groups in non-coplanar aryl rings will stiffer from packing problems, which manifests itself ill a new mode of packing and the phenomenon of pseudopolymorphism. (C) 2007 Elsevier B.V. All rights reserved.