| 1394035-89-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异吲哚及其衍生物
• CAS: 1394035-89-2
• 化学式: C₂₈H₁₈N₄O₄
• 分子量: 474.475
• InChiKey: NZEPKTYGRYWBBG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.74
• 重原子数：
  36.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  100.54
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 一水合肼 作用下， 以 乙醇 为溶剂， 生成 4,6-bis(aminomethyl)-2-phenylpyrimidine
  参考文献：
  名称：

  Nine Diiron(II) Complexes of Three Bis-tetradentate Pyrimidine Based Ligands with NCE (E = S, Se, BH₃) Coligands

  摘要：

  Three bis-tetradentate acyclic amine ligands differing only in the arm length of the pyridine pendant arms attached to the 4,6-positions of the pyrimidine ring, namely, 4,6-bis[N,N-bis(2'-pyridylethyl)aminomethyl]-2-phenylpyrimidine (L-Et), 4,6-bis[N,N-bis(2'-pyridylmethyl)aminomethyl]-2-phenylpyrimidine (L-Me), and 4,6-[(2'-pyridylmethyl)-2'-pyridylethyl)aminomethyl]-2-phenylpyrimidine (L-Mix) have been used to synthesize nine air-sensitive diiron(II) complexes: [(Fe2LEt)-L-II(NCS)(4)]center dot MeOH center dot 3/4H(2)O (1 center dot MeOH center dot 3/4H(2)O), [(Fe2LEt)-L-II(NCSe)(4)]center dot H2O (2 center dot H2O), [(Fe2LEt)-L-II(NCBH3)(4)]center dot 5/2H(2)O (3 center dot 5/2H(2)O), [(Fe2LEt)-L-II(NCS)(4)]center dot 1/2H(2)O (4 center dot 1/2H(2)O), [(Fe2LEt)-L-II(NCSe)(4)] (5), [(Fe2LEt)-L-II(NCBH3)(4)]center dot 3/2H(2)O (6 center dot 3/2H(2)O), [(Fe2LMix)-L-II(NCS)(4)]center dot 1/2H(2)O (7 center dot 1/2H(2)O), [(Fe2LMix)-L-II(NCSe)(4)]center dot 3/2H(2)O (8 center dot 3/2H(2)O), and [(Fe2LMix)-L-II(NCBH3)(4)]center dot 3/2H(2)O (9 center dot 3/2H(2)O). Complexes 3 center dot 5/2H(2)O, 4 center dot 1/2H(2)O, 5, 6 center dot 3/2H(2)O, and 8 center dot 3/2H(2)O were structurally characterized by X-ray crystallography, revealing, in all cases, both of the iron(II) centers in an octahedral environment with two NCE (E = S, Se, or BH3) anions in a cis-position relative to one another. Variable temperature magnetic susceptibility measurements showed that: all nine diiron(II) complexes are stabilized in the [HS-HS] state from 300 K to 4 K, and exhibit weak antiferromagnetic coupling. Mossbauer spectroscopy confirmed the spin and oxidation states of eight of the nine complexes (the synthesis of air-sensitive complex 3 was not readily reproduced).

  DOI：

  10.1021/ic3012052
• 作为产物：
  描述：

  邻苯二甲酸亚胺 、 4,6-bis(hydroxymethyl)-2-phenylpyrimidine 在 偶氮二甲酸二异丙酯 、 三苯基膦 作用下， 以 四氢呋喃 为溶剂， 生成
  参考文献：
  名称：

  Nine Diiron(II) Complexes of Three Bis-tetradentate Pyrimidine Based Ligands with NCE (E = S, Se, BH₃) Coligands

  摘要：

  Three bis-tetradentate acyclic amine ligands differing only in the arm length of the pyridine pendant arms attached to the 4,6-positions of the pyrimidine ring, namely, 4,6-bis[N,N-bis(2'-pyridylethyl)aminomethyl]-2-phenylpyrimidine (L-Et), 4,6-bis[N,N-bis(2'-pyridylmethyl)aminomethyl]-2-phenylpyrimidine (L-Me), and 4,6-[(2'-pyridylmethyl)-2'-pyridylethyl)aminomethyl]-2-phenylpyrimidine (L-Mix) have been used to synthesize nine air-sensitive diiron(II) complexes: [(Fe2LEt)-L-II(NCS)(4)]center dot MeOH center dot 3/4H(2)O (1 center dot MeOH center dot 3/4H(2)O), [(Fe2LEt)-L-II(NCSe)(4)]center dot H2O (2 center dot H2O), [(Fe2LEt)-L-II(NCBH3)(4)]center dot 5/2H(2)O (3 center dot 5/2H(2)O), [(Fe2LEt)-L-II(NCS)(4)]center dot 1/2H(2)O (4 center dot 1/2H(2)O), [(Fe2LEt)-L-II(NCSe)(4)] (5), [(Fe2LEt)-L-II(NCBH3)(4)]center dot 3/2H(2)O (6 center dot 3/2H(2)O), [(Fe2LMix)-L-II(NCS)(4)]center dot 1/2H(2)O (7 center dot 1/2H(2)O), [(Fe2LMix)-L-II(NCSe)(4)]center dot 3/2H(2)O (8 center dot 3/2H(2)O), and [(Fe2LMix)-L-II(NCBH3)(4)]center dot 3/2H(2)O (9 center dot 3/2H(2)O). Complexes 3 center dot 5/2H(2)O, 4 center dot 1/2H(2)O, 5, 6 center dot 3/2H(2)O, and 8 center dot 3/2H(2)O were structurally characterized by X-ray crystallography, revealing, in all cases, both of the iron(II) centers in an octahedral environment with two NCE (E = S, Se, or BH3) anions in a cis-position relative to one another. Variable temperature magnetic susceptibility measurements showed that: all nine diiron(II) complexes are stabilized in the [HS-HS] state from 300 K to 4 K, and exhibit weak antiferromagnetic coupling. Mossbauer spectroscopy confirmed the spin and oxidation states of eight of the nine complexes (the synthesis of air-sensitive complex 3 was not readily reproduced).

  DOI：

  10.1021/ic3012052