ferrocene-1,1'-diylbis(diphenylmethanol)*4,4'-ethylenedipyridine (1/1) | 359415-72-8

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: ferrocene-1,1'-diylbis(diphenylmethanol)*4,4'-ethylenedipyridine (1/1)
• 英文别名: ferrocene-1,1'-diylbis(diphenylmethanol)*1,2-bis(4-pyridyl)ethane (1/1)；cyclopenta-2,4-dien-1-yl(diphenyl)methanol;iron(2+);4-(2-pyridin-4-ylethyl)pyridine
• CAS: 359415-72-8
• 化学式: C₁₂H₁₂N₂*C₃₆H₃₀FeO₂
• 分子量: 734.721
• InChiKey: BKQWIQNKVSKNSC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.64
• 重原子数：
  53
• 可旋转键数：
  9
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  66.2
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1,2-双(4-吡啶基)乙烷 、 1,1'-bis(diphenylhydroxymethyl)ferrocene 以 二氯甲烷 为溶剂， 生成 ferrocene-1,1'-diylbis(diphenylmethanol)*4,4'-ethylenedipyridine (1/1)
  参考文献：
  名称：

  Hydrogen-bonded adducts of ferrocene-1,1′-diylbis(diphenylmethanol): monomeric and dimeric 1:1 adducts with 1,2-bis(4-pyridyl)ethane and 1,2-diaminoethane

  摘要：

  In ferrocene-1,1'-diylbis(diphenylmethanol)-4,4'-ethylenedipyridine (1/1), [Fe(C18H15O)(2)].C12H12N2, there is an intramolecular O-H . . .O hydrogen bond in the ferrocenediol component and a single O-H . . .N hydrogen bond linking the two components into a finite monomeric adduct. Ferrocene-1,1-diylbis(diphenylmethanol)-ethylenediamine (1/1), [Fe-(C18H15O)(2)].C2H8N2, crystallizes with Z' = 2 in space group P (1) over bar, and there are two independent four-component aggregates in the structure, both of which are centrosymmetric. In the first type of aggregate, the molecular components are linked by O-H . . .N and N-H . . .O hydrogen bonds, in which both diamine N atoms participate; in the second type of aggregate, the diamine component is disordered over two sets of sites, but only one N atom is involved in the hydrogen bonding.

  DOI：

  10.1107/s010827010100837x