(rac)-2-(naphthyl)benzo[j]-7-phenyl-6-aza-1,3-dioxa-2-borciclononen-6-ene | 1474031-30-5

• 英文名称: (rac)-2-(naphthyl)benzo[j]-7-phenyl-6-aza-1,3-dioxa-2-borciclononen-6-ene
• CAS: 1474031-30-5
• 化学式: C₂₅H₂₀BNO₂
• 分子量: 377.25
• InChiKey: XGKNAHYHSARSOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  2-[N-(2-hydroxyethyl)-C-phenylcarbonimidoyl]phenol 、 2-萘硼酸 以 甲苯 为溶剂， 反应 24.0h， 以69%的产率得到(rac)-2-(naphthyl)benzo[j]-7-phenyl-6-aza-1,3-dioxa-2-borciclononen-6-ene
  参考文献：
  名称：

  Synthesis, characterization, X-ray studies and DFT calculations of fused five–six and seven–six membered ring of new heterobicyclic system of boron compounds

  摘要：

  Two tridentate ligands derivated from ethanolamines and 2-hydroxyacetophenone and 2-hydroxybenzophenone were reacted with phenylboronic acid and naphthylboronic acid in different proportions to obtain compounds 7a, 8b and 9a which are [4.3.0] and [4.5.0] heterobicyclic systems. Compounds 7a, 8b and 9a were fully characterized and the structures of 7a and 8b have been analyzed by X-ray diffraction, where a series of parameters such as bond distances, bond angles, torsion angles, tetrahedral character at the boron atom, steric effects and deviation of the boron atom from the mean plane have been evaluated and comparated. DFT calculations, PBE/6-31G(d,p), were performed in order to evaluate steric effects and the stability of [4.3.0] and [4.5.0] heterobicyclic system. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.08.039