[Fe(III)(2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetra nitro porphirin-2H)(H2O)2](ClO4) | 1053228-70-8

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: [Fe(III)(2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetra nitro porphirin-2H)(H2O)2](ClO4)
• 英文别名: [Fe(meso-tetranitrooctaethylphosphyrinato)(water)2]ClO4；[Fe(III)(tn-OEP)(H2O)2](ClO4)
• CAS: 1053228-70-8
• 化学式: C₃₆H₄₄FeN₈O₁₀*ClO₄
• 分子量: 904.091
• InChiKey: DXPALKAIKQVSCI-CJNMDFAVSA-M

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

• 作为反应物：
  描述：

  potassium cyanide 、 18-冠醚-6 、 [Fe(III)(2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetra nitro porphirin-2H)(H2O)2](ClO4) 在 air 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 [Fe(II)(tn-OEP)(CN)2][K(18-crown-6)(H2O)2]2
  参考文献：
  名称：

  Cyanide binding to iron in a highly distorted porphyrin macrocycle: Synthesis and structure of low-spin Fe(II) dicyano porphyrin

  摘要：

  Dark brown crystals of [K(18-crown-6)(H2O)(2)](2)[Fe-II(tn-OEP)(CN)(2)] are grown by slow diffusion of cyclo-hexane into the THF solutions of the molecule generated via auto reduction of [Fe-III(tn-OEP)Cl] in the presence of KCN and 18-crown-6 at room temperature in air and structurally characterized. The complex represents the first structurally characterized dicyano Fe(II) porphyrins in a highly distorted and sterically crowded macocyclic environment. The metal iron is on the plane of the four porphyrinic nitrogens which are accompanied by the decrease of the saddle distortion with a clear and significant increase in ruffling. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2009.04.016
• 作为产物：
  描述：

  [Fe(III)Cl(2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetranitro porphirin-2H)] 、 iron(III) perchlorate 以 sodium hydroxide 为溶剂， 生成 [Fe(III)(2,3,7,8,12,13,17,18-octaethyl-5,10,15,20-tetra nitro porphirin-2H)(H2O)2](ClO4)
  参考文献：
  名称：

  Cyanide binding to iron in a highly distorted porphyrin macrocycle: Synthesis and structure of low-spin Fe(II) dicyano porphyrin

  摘要：

  Dark brown crystals of [K(18-crown-6)(H2O)(2)](2)[Fe-II(tn-OEP)(CN)(2)] are grown by slow diffusion of cyclo-hexane into the THF solutions of the molecule generated via auto reduction of [Fe-III(tn-OEP)Cl] in the presence of KCN and 18-crown-6 at room temperature in air and structurally characterized. The complex represents the first structurally characterized dicyano Fe(II) porphyrins in a highly distorted and sterically crowded macocyclic environment. The metal iron is on the plane of the four porphyrinic nitrogens which are accompanied by the decrease of the saddle distortion with a clear and significant increase in ruffling. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.inoche.2009.04.016

文献信息

• Modulation of Metal Displacements in a Saddle Distorted Macrocycle: Synthesis, Structure, and Properties of High-Spin Fe(III) Porphyrins and Implications for the Hemoproteins
  作者：Ranjan Patra、Arvind Chaudhary、Sudip Kumar Ghosh、Sankar Prasad Rath

  DOI：10.1021/ic800944q

  日期：2008.9.15

  extent of the ring deformation. Our characterization demonstrates that increase in ruffling and/or decrease in macrocycle deformation brings the iron atom more into the plane in a distorted macrocyclic environment. Our observations thus suggest that the displacements of iron in proteins are the consequences of nonequivalent axial coordination, as well as protein induced deformations at the heme. The

  合成了稀有的五和六配位的高旋转Fe（III）卟啉家族，并结合了弱的轴向配体，并对其结构进行了表征，这首次证明了在单个扭曲的大环环境中的逐步金属位移，这种位移在许多情况下普遍可见生物系统。在八乙基卟啉的介孔中引入四个硝基会严重扭曲卟啉的几何结构，并对大环化合物的性质产生有趣的影响，从而可以轻松分离出“纯”高自旋Fe（III）（tn-OEP）Cl ，Fe（III）（tn-OEP）（MeOH）Cl和Fe（III）（tn-OEP）（H2O）2（+）在马鞍形扭曲的大环环境中以优异的收率稳定已知的中间自旋态。铁的逐步面外位移如下：0。Fe（III）（tn-OEP）Cl为47 A；从卟啉的平均平面出发，Fe（III）（tn-OEP）（MeOH）Cl为0.09 A，Fe（III）（tn-OEP）（ ）2（+）为0.01A。但是，在五配位和六配位的Fe（III）卟啉中，Fe-Np的距离相当，而卟啉核心已