biphenyl-2,2',6,6'-tetracarboxylic acid 2,6-dibenzyl ester | 206647-51-0

• 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: biphenyl-2,2',6,6'-tetracarboxylic acid 2,6-dibenzyl ester
• 英文别名: 2-[2,6-bis(phenylmethoxycarbonyl)phenyl]benzene-1,3-dicarboxylic acid
• CAS: 206647-51-0
• 化学式: C₃₀H₂₂O₈
• 分子量: 510.5
• InChiKey: CFSXJONYQIHIIL-UHFFFAOYSA-N

物化性质

• 沸点：
  714.5±60.0 °C(Predicted)
• 密度：
  1.354±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.46
• 重原子数：
  38.0
• 可旋转键数：
  9.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  127.2
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  biphenyl-2,2',6,6'-tetracarboxylic acid 2,6-dibenzyl ester 在 palladium on activated charcoal 4-二甲氨基吡啶 、 ammonium hydroxide 、 草酰氯 、 氢气 作用下， 以 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 水 为溶剂， 反应 13.0h， 生成 2',6'-dicarbamoylbiphenyl-2,6-dicarboxylic acid
  参考文献：
  名称：

  Self-assembly of enantiopure and racemic 2,2′,6,6′-tetrasubstituted biaryl tectons into hydrogen bonded chiral squares and infinite chiral square layers

  摘要：

  Both chiral and achiral hydrogen bonding o-,o-,o'-,o'-tetrasubstituted biaryls often exhibit unique self-assembling properties giving rise to chiral square cyclotetramers. The individual chiral squares self-assemble further with the formation of infinite layers which are either achiral or are chiral (homochiral). A priori analysis reveals various hydrogen bonding modes which may take part in the self-assembly, differing each from the other by structure and symmetry of the resulting squares and layers. Results of the theoretical analysis are compared with the experimental findings obtained from X-ray crystallographic analysis of three novel and two already known isosteric biaryl tectons, (S)-2a, (RS)-2a, 3a, (S)-5 and (RS)-5, respectively. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(01)00509-2
• 作为产物：
  描述：

  2,2',6,6'-四醛基-1,1-联苯 在 氯化亚砜 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 biphenyl-2,2',6,6'-tetracarboxylic acid 2,6-dibenzyl ester
  参考文献：
  名称：

  The activated core approach to combinatorial chemistry: A selection of new core molecules

  摘要：

  Four new activated core molecules suitable for use in solution-phase combinatorial organic chemistry have been prepared. These molecules represent an attempt to further explore shape-space and increase the structural diversity of prepared libraries, as well as to incorporate recognition elements in the cores to increase the chances for interaction with biological targets. Demonstrations of deconvolution strategies used to simplify complex libraries and build individual molecular species based on the cores are also provided. (C) 1998 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4020(98)00139-2