PhCH2(OH)(C8H2N2)(NCH(C6H2)(3,5-di-tert-butyl)OH)2 | 1161729-98-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: PhCH2(OH)(C8H2N2)(NCH(C6H2)(3,5-di-tert-butyl)OH)2
• CAS: 1161729-98-1
• 化学式: C₄₅H₅₄N₄O₃
• 分子量: 698.949
• InChiKey: PRKNWLUUQKOUGQ-RAAISHTRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.03
• 重原子数：
  52.0
• 可旋转键数：
  6.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  111.19
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 PhCH2(OH)(C8H2N2)(NCH(C6H2)(3,5-di-tert-butyl)OH)2 、 cobalt(II) diacetate tetrahydrate 以 甲醇 、 氯仿 为溶剂， 以79.4%的产率得到[Co(PhCH2(OH)(C8H2N2)(NCH(C6H2)(3,5-di-tert-butyl)O)2)]*MeOH
  参考文献：
  名称：

  Synthesis and characterization of 2-quinoxalinol Schiff-base metal complexes

  摘要：

  The reaction of uranyl acetate with (2,2'-(1E,1'E)-(2-benzyl-3-hydroxyquinoxaline-6,7-diyl)bis(azan-1-yl-1-ylidene)bis(methan-1-yl-1-ylidene)diphenol) (H(2)L1) at room temperature in methanol and chloroform yields the UO(2)L1 complex. Crystals were grown through solvent diffusion of the ligand-metal complex in dimethyl formamide with diethyl ether to prepare: UO(2)L1 center dot DMF (1). Complexes with 2,2'-(1E,1'E)-(2-benzyl-3-hydroxyquinoxaline-6,7-diyl)bis(azan-1-yl-1-ylidene) bis(methan-1-yl-1-ylidene)- dibenzene-1,4-diol (H(2)L2) and 2,2'-(1E,1'E)-(2-hydroxy-3-isopropylquinoxaline-6,7-diyl)bis(azan-1-yl-1-ylidene)bis(methan-1-yl-1-ylidene) diphenol (H(2)L3) were also prepared, and crystals of the uranyl complexes (UO(2)L2 center dot DMF (2) and (3)) grown from DMF/ether. A fourth complex UO(2)L4 center dot H2O (4) was prepared through layering a solution of the tetra-tert-butyl substituted 2-quinoxalinol salen ligand H(2)L4 in acetone with an aqueous solution containing uranyl acetate. The complexes exhibit a symmetric core featuring a slightly distorted bicapped pentagonal geometry around the uranium center with two oxo-groups and two imine groups from the ligand chelating the ligand and the fifth site in the coordination plane of the ligand occupied by a solvent molecule. These compounds have been characterized using solution (NMR and UV-Vis) and solid-state (IR, X-ray crystallography) techniques. Complexes of H(2)L4 with early transition metals; Mn2+, Co2+, Ni2+, and Cu2+ are also prepared and characterized for comparison of solution and spectroscopic characteristics. (c) 2008 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.08.037