N-(7-(phenanthren-3-ylimino)cyclohepta-1,3,5-trien-1-yl)phenanthren-3-amine | 106479-78-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 菲及其衍生物
• 英文名称: N-(7-(phenanthren-3-ylimino)cyclohepta-1,3,5-trien-1-yl)phenanthren-3-amine
• CAS: 106479-78-1
• 化学式: C₃₅H₂₄N₂
• 分子量: 472.589
• InChiKey: RZJRBYUFGQIKIK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.28
• 重原子数：
  37.0
• 可旋转键数：
  3.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  24.39
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  N-(7-(phenanthren-3-ylimino)cyclohepta-1,3,5-trien-1-yl)phenanthren-3-amine 、 tetracarbonyl nickel 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  N,N'-Disubstituted-1-amino-7-imino-1,3,5-cycloheptatrienes, a Non-classical Aromatic System

  摘要：

  DOI：

  10.1021/ja01475a031

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Ni: MVol.C2, 7.12, page 724 - 733
  作者：

  DOI：——

  日期：——
• Spin‐Density Distributions in Conjugated Ligands of Paramagnetic Chelates from NMR Contact Interaction Shifts
  作者：D. R. Eaton、A. D. Josey、W. D. Phillips、R. E. Benson

  DOI：10.1063/1.1701326

  日期：1962.7.15

  Electron-spin-density distributions in a variety of π systems have been obtained from proton-contact interaction shifts in paramagnetic nickel II chelates of N,N′-disubstituted aminotroponeimines. The results have furnished a great deal of new information regarding the detailed manner in which π electrons are distributed via conjugative effects. Spin-density distributions in these systems calculated by the valence-bond scheme are shown to be in quite good general agreement with experimental determinations. Effects attributable to hyperconjugation have been observed and the conjugating abilities of linking groups C=C, N=N, NH, O, S, and SO2 have been assessed. It is shown also that metal-ligand π-bond formation results in transfer of 0.1 of an unpaired electron from nickel to the π system of each of the ligands of these bischelates.