3,3'-Bi-1,2,4-triazin, 5,5',6,6'-tetraparamethoxyphenyl | 154641-53-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3,3'-Bi-1,2,4-triazin, 5,5',6,6'-tetraparamethoxyphenyl
• 英文别名: 5,5',6,6'-tetrakis-(4-methoxyphenyl)-3,3'-bi-1,2,4-triazine；3-[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]-5,6-bis(4-methoxyphenyl)-1,2,4-triazine
• CAS: 154641-53-9
• 化学式: C₃₄H₂₈N₆O₄
• 分子量: 584.634
• InChiKey: QEJKABUYUPCLEZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  44
• 可旋转键数：
  9
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  114
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  iron(III) chloride hexahydrate 、 iron(II) chloride tetrahydrate 、 3,3'-Bi-1,2,4-triazin, 5,5',6,6'-tetraparamethoxyphenyl 以 丙酮 为溶剂， 以94%的产率得到
  参考文献：
  名称：

  Chirale Erkennung bei Trisdiimin -Metallkomplexen: 1. Strukturen von Tris-(3,3?-bi-1,2,4-triazin)eisen(II)-Komplexen

  摘要：

  By cyclo-condensation of beta-diketones with oxamiddihydrazone 3,3'-bi-triazines with different substituents in 5,5'-, 6,6'-position and their corresponding iron(II)-trischelates were synthesized. The structures of the complexes tris-(3,3'-bi-1,2,4-triazine, 5,5',6,6'-tetramethyl)iron(II) ditetrachloroferrate(III) and tris-(3,3'-bi-1,2,4-triazine, 5,5',6,6'-tetraphenyl)iron(II) ditetrachloroferrate(III) could be solved by means of single crystal X-ray-analysis. Both complexes crystallize from racemic solutions in an enantiomorphic space group (P2(1)3 and P2(1)2(1)2, respectively) with one molecule in the asymmetric unit, i.e. the rare phenomenon of spontaneous resolution by crystallization is observed. Hence, homochiral intermolecular interactions are strongly preferred over heterochiral ones.

  DOI：

  10.1007/bf00818160
• 作为产物：
  描述：

  乙烷二肼基n酰胺 、 4,4'-二甲氧基苯酚酯 以91%的产率得到3,3'-Bi-1,2,4-triazin, 5,5',6,6'-tetraparamethoxyphenyl
  参考文献：
  名称：

  Chirale Erkennung bei Trisdiimin -Metallkomplexen: 1. Strukturen von Tris-(3,3?-bi-1,2,4-triazin)eisen(II)-Komplexen

  摘要：

  By cyclo-condensation of beta-diketones with oxamiddihydrazone 3,3'-bi-triazines with different substituents in 5,5'-, 6,6'-position and their corresponding iron(II)-trischelates were synthesized. The structures of the complexes tris-(3,3'-bi-1,2,4-triazine, 5,5',6,6'-tetramethyl)iron(II) ditetrachloroferrate(III) and tris-(3,3'-bi-1,2,4-triazine, 5,5',6,6'-tetraphenyl)iron(II) ditetrachloroferrate(III) could be solved by means of single crystal X-ray-analysis. Both complexes crystallize from racemic solutions in an enantiomorphic space group (P2(1)3 and P2(1)2(1)2, respectively) with one molecule in the asymmetric unit, i.e. the rare phenomenon of spontaneous resolution by crystallization is observed. Hence, homochiral intermolecular interactions are strongly preferred over heterochiral ones.

  DOI：

  10.1007/bf00818160