[Fe(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrinato)(2,6-bis(trifluoroacetylamino)phenolato)] | 837370-59-9

• 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: [Fe(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrinato)(2,6-bis(trifluoroacetylamino)phenolato)]
• CAS: 837370-59-9
• 化学式: C₄₆H₄₉F₆FeN₆O₃
• 分子量: 903.771
• InChiKey: OQYGVGOWQXEVKB-YAJYDHHFSA-M

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为反应物：
  描述：

  [Fe(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrinato)(2,6-bis(trifluoroacetylamino)phenolato)] 、 苯酚 以 氘代氯仿 为溶剂， 生成 (octaethylporphyrinato)Fe(III)OC6H5
  参考文献：
  名称：

  Structures and properties of octaethylporphinato(phenolate)iron(III) complexes with NH⋯O hydrogen bonds: modulation of Fe–O bond character by the hydrogen bond

  摘要：

  Iron(III) porphinate complexes of phenolate that have NH...O hydrogen bonds on the coordinating oxygen, [Fe-III(OEP){O-2,6-(RCONH)(2)C6H3}] (R = CF3 (1), CH3 (3)) and [Fe-III(OEP)(O-2-RCONHC6H4)] (R = CF3 (2), CH3 (4)) (OEP = 2,3,7,8,12,13,17,18-octaethyl-21 H, 23H-porphinato), were synthesized and characterized as models of heme catalase. The presence of NH...O hydrogen bonds was established by their crystal structures and IR shifts of the amide NH band. The crystal structure of 1 shows an extremely elongated Fe-O bond, 1.926(3) Angstrom, compared to 1.887(2) Angstrom in 2 or 1.848(4) Angstrom in [Fe-III(OEP)(OPh)]. The NH...O hydrogen bond decreases an electron donation from oxygen to iron, resulting in a long Fe-O bond and a positive redox potential. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2004.09.014
• 作为产物：
  描述：

  μ-oxo-bis[(2,3,7,8,12,13,17,18-octaethylporphyrinato)iron(III)] 、 2,6-bis(trifluoroacetylamino)phenol 以 二氯甲烷 为溶剂， 生成 [Fe(2,3,7,8,12,13,17,18-octaethyl-21H,23H-porphyrinato)(2,6-bis(trifluoroacetylamino)phenolato)]
  参考文献：
  名称：

  Structures and properties of octaethylporphinato(phenolate)iron(III) complexes with NH⋯O hydrogen bonds: modulation of Fe–O bond character by the hydrogen bond

  摘要：

  Iron(III) porphinate complexes of phenolate that have NH...O hydrogen bonds on the coordinating oxygen, [Fe-III(OEP){O-2,6-(RCONH)(2)C6H3}] (R = CF3 (1), CH3 (3)) and [Fe-III(OEP)(O-2-RCONHC6H4)] (R = CF3 (2), CH3 (4)) (OEP = 2,3,7,8,12,13,17,18-octaethyl-21 H, 23H-porphinato), were synthesized and characterized as models of heme catalase. The presence of NH...O hydrogen bonds was established by their crystal structures and IR shifts of the amide NH band. The crystal structure of 1 shows an extremely elongated Fe-O bond, 1.926(3) Angstrom, compared to 1.887(2) Angstrom in 2 or 1.848(4) Angstrom in [Fe-III(OEP)(OPh)]. The NH...O hydrogen bond decreases an electron donation from oxygen to iron, resulting in a long Fe-O bond and a positive redox potential. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2004.09.014