[(tert-butyl isocyanide)2Fe(octaethyl-5-oxaporphyrin(1-))](PF6) | 808740-39-8

• 英文名称: [(tert-butyl isocyanide)2Fe(octaethyl-5-oxaporphyrin(1-))](PF6)
• CAS: 808740-39-8
• 化学式: C₄₅H₆₁FeN₆O*F₆P
• 分子量: 902.83
• InChiKey: YBWUUZYEGPEMLL-FJIDIQHUSA-N

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

• 作为产物：
  描述：

  ammonium hexafluorophosphate 、 (tert-butyl isocyanide)2Fe(octaethyloxophlorin(2-)) 、 氧气 以 氯仿 为溶剂， 以70%的产率得到[(tert-butyl isocyanide)2Fe(octaethyl-5-oxaporphyrin(1-))](PF6)
  参考文献：
  名称：

  Oxidative Verdoheme Formation and Stabilization by Axial Isocyanide Ligation

  摘要：

  The effect of isocyanides as axial ligands on the formation and stability of verdoheme by oxidation has been examined. The reaction of {Fe-III(OEPO)}(2) with t-butyl isocyanide under dioxygen-free conditions results in the formation of (t-BuNC)(2)Fe-II(OEPO.) with an electron paramagnetic resonance at g = 2.009 with a peak-to-peak separation of 23.5 G at 4 K. (OEPO is the trianion of octaethyloxophlorin and OEPO. is the radical dianion obtained from OEPO by one-electron oxidation.) Exposure of chloroform solutions of either (2,6-xylylNC)(2)Fe-II(OEPO.) or (t-BuNC)(2)Fe-II(OEPO.) to dioxygen followed by the addition of ammonium hexafluorophosphate results in their transformation into the diamagnetic verdohemes, [(2,6-xylylNC)(2)Fe-II(OEOP)](PF6) and [(t-BuNC)(2)Fe-II(OEOP)](PF6), yields 68 and 70%, respectively. (OEOP is the anion of octaethyl-5-oxaporphyrin.) The oxidation reactions of (2,6-xylylNC)(2)Fe-II(OEPO.) and (t-BuNC)(2)Fe-II(OEPO.) have also been monitored by H-1 NMR spectroscopy. No resonances due to paramagnetic products could be detected, the reactions appear to result only in the formation of the diamagnetic verdohemes, and the products are not susceptible to further oxidation.

  DOI：

  10.1021/ic0491433