| 252369-76-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚酯
• CAS: 252369-76-9
• 化学式: C₄₀H₂₈N₅O₆P₃
• 分子量: 767.613
• InChiKey: KZHSMNUABVPIPS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.4
• 重原子数：
  54
• 可旋转键数：
  6
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  117
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  ammonium hexafluorophosphate 、 二(三苯基膦)环戊二烯基氯化钌(II) 、 以 甲醇 为溶剂， 以80%的产率得到
  参考文献：
  名称：

  Iron and ruthenium organometallic derivatives of spiro-substituted cyclotriphosphazenes bearing nitrile spacer: synthesis and electronic structure

  摘要：

  The first spiro cyclic phosphazene containing a nitrile pendant coordinating group, N3P3(O2C12H8)(2)(OC6H4CH2CN)(2) (1), has been synthesized by the reaction of the spiro cyclophosphazene N3P3(O2C12H8)(2)Cl-2 with HOC6H4CH2CN and K2CO3 in acetone. The spiro nitrile derivative 1 reacted with CpFe(dppe)I and with CpRu(PPh3)(2)Cl in the presence of NH4PF6 in CH3OH as solvent to give the complexes ([CpFe(dppe)](2)(NCCH2C6H4O)(2)N3P3(O2C12H8)(2)}(PF6)(2) (2) and {[CpRu(PPh3)(2)](2)(NCCH2C6H4O)(2)N3P3(O2C12H8)(2)}(PF6)(2) (3), respectively. The spectroscopic results indicate that the spiro nitrile derivative behaves like their nitrile ligands. These results have been confirmed by extended Huckel molecular orbital calculations which have been carried out on the model complexes [CpFe(PH3)(2)NCCH3](+) (4) and [CpFe(PH3)(2)(NC-CH2-C6H4-O)(HO)(5)N3P3](+) (5). Two metal-to-ligand charge-transfer bands unprecedented in iron-nitrile complexes were observed in the electronic spectrum, as was predicted by the theoretical calculations. The electronic structures of complexes are discussed. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0020-1693(99)00266-2