(5Z)-5-[[5-[(Z)-(3,4-diethyl-5-oxopyrrol-1-id-2-ylidene)methyl]-3,4-diethylpyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole-2-carboxylate;iron(3+);pyridine | 625092-95-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: (5Z)-5-[[5-[(Z)-(3,4-diethyl-5-oxopyrrol-1-id-2-ylidene)methyl]-3,4-diethylpyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole-2-carboxylate;iron(3+);pyridine
• CAS: 625092-95-7
• 化学式: C₃₇H₄₂FeN₅O₃
• 分子量: 660.619
• InChiKey: TVIIBWLZFXBQRU-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  6.96
• 重原子数：
  46
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  97.3
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  吡啶 、 以 氘代吡啶 为溶剂， 生成 (5Z)-5-[[5-[(Z)-(3,4-diethyl-5-oxopyrrol-1-id-2-ylidene)methyl]-3,4-diethylpyrrol-1-id-2-yl]methylidene]-3,4-diethylpyrrole-2-carboxylate;iron(3+);pyridine
  参考文献：
  名称：

  Formation and Isolation of an Iron-Tripyrrole Complex from Heme Degradation

  摘要：

  Addition of dioxygen to a solution of (py)2Fe(OEPO) (1) (where OEPO is the trianion of octaethyloxophlorin) in pyridine-d5 at 23 degrees C results in a series of oxidative changes that have been followed by 1H NMR spectroscopy. After 4 h, the resonances of 1 have vanished, while several sets of new resonances have developed. The most intense of these are identified as belonging to (py)2FeIII(OEB) (2) by comparison with the previously obtained spectrum of this species, which contains a ring-opened tetrapyrrole. After the sample was left standing for 1 day, further changes occur which produce a sample that is stable, because 1H NMR spectroscopic examination reveals no further changes on continued exposure to dioxygen or air. The product, (py)2FeIII(HETP) (3), where HETP is the dianion of a hexaethyltripyrrole, has been converted into (n-Bu4N)[ClFeIII(HETP)] by treatment with tetra(n-butyl)ammonium chloride. Red (n-Bu4N)[ClFeIII(HETP)] has been isolated and characterized by single-crystal X-ray diffraction.

  DOI：

  10.1021/ja036656k