cis-9,10-bis(4-bromophenyl)-9,10-dihydroxy-9,10-dihydroanthracene

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: cis-9,10-bis(4-bromophenyl)-9,10-dihydroxy-9,10-dihydroanthracene
• 英文别名: cis-9,10-bis(4-bromophenyl)-9,10-dihydroanthracene
• 化学式: C₂₆H₁₈Br₂O₂
• 分子量: 522.236
• InChiKey: AQWVAHZMUGOYEB-WMPKNSHKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.09
• 重原子数：
  30.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  40.46
• 氢给体数：
  2.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  1,4-二溴苯 、 蒽醌 在 正丁基锂 作用下， 以 乙醚 、 正己烷 为溶剂， 以55%的产率得到cis-9,10-bis(4-bromophenyl)-9,10-dihydroxy-9,10-dihydroanthracene
  参考文献：
  名称：

  Balance of forces between various contacts in crystal structures of two isomeric benzo-condensed dibromodihydroxy-containing compounds

  摘要：

  Various forces influence the formation of a crystal structure and sometimes an unstable balance between different supramolecular interactions is the reason for polymorphism. Four crystal structures relating to the interplay between bromine contacts, aromatic interactions, hydrogen bonding and the influence of the solvent used in the crystallization process are reported. In this context 1 and 2 were synthesized as model compounds both containing two hydroxy groups and two bromophenyl substituents in a cis configuration attached at different sides to the basic 9,10-dihydroanthracene subunit. Variation in the position of the bromo substituents in 1 and 2 allows further comparison with reference to interaction modes and crystal packing. A variety of interactions (O-H ... O, O-H ... Br, Br Br) are realized in two crystal modifications of 1, 1A and 1B, with similar molecular geometry but considerably different packing relationships. The balance of forces between the possible contacts and their endeavour to control the crystal packing is influenced by the solvent which is used for crystallization. Modification 1A crystallized from pure toluene, whereas for 1B toluene with a trace of chloroform was used. In pure chloroform 1 includes solvent molecules in a host lattice, forming a clathrate structure 1C [1 . CHCl3 (1:1)] with packing motifs similar to the structure 1B. Copyright (C) 2000 John Wiley & Sons, Ltd.

  DOI：

  10.1002/(sici)1099-1395(200001)13:1<63::aid-poc194>3.0.co;2-e