| 1346015-25-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• CAS: 1346015-25-5
• 化学式: C₄₂H₂₈N₂O₂*C₄₈H₂₆N₂O₈
• 分子量: 1351.44
• InChiKey: BJFGXJWZBKJKBY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  17.26
• 重原子数：
  104.0
• 可旋转键数：
  6.0
• 环数：
  26.0
• sp3杂化的碳原子比例：
  0.02
• 拓扑面积：
  188.94
• 氢给体数：
  2.0
• 氢受体数：
  12.0

反应信息

• 作为产物：
  描述：

  11,31-Dioxa-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-6,18,24,36,45,47-hexone 、 N,N'-bis(1-pyrenylmethyl)isophthalamide 以 氘代氯仿 、 三氟乙酸 为溶剂， 生成
  参考文献：
  名称：

  Conformational Modulation of Sequence Recognition in Synthetic Macromolecules

  摘要：

  The different triplet sequences in high molecular weight aromatic copolyimides comprising pyromellitimide units ("I") flanked by either ether-ketone ("K") or ether-sulfone residues ("S") show different binding strengths for pyrene-based tweezer-molecules. Such molecules bind primarily to the diimide unit through complementary pi-pi-stacking and hydrogen bonding. However, as shown by the magnitudes of H-1 NMR complexation shifts and tweezer-polymer binding constants, the triplet "SIS" binds tweezer-molecules more strongly than "KIS" which in turn binds such molecules more strongly than "KIK". Computational models for tweezer-polymer binding, together with single-crystal X-ray analyses of tweezer-complexes with macrocyclic ether-imides, reveal that the variations in binding strength between the different triplet sequences arise from the different conformational preferences of aromatic rings at diarylketone and diarylsulfone linkages. These preferences determine whether or not chain-folding and secondary pi-pi-stacking occurs between the arms of the tweezer-molecule and the 4,4'-biphenylene units which flank the central diimide residue.

  DOI：

  10.1021/ja2067115