4',5'-dihydro-3,6-dimethyl-1',3'-diphenyl-spiro<9H-fluorene-9,5'-<1H-1,2,4>triazole> | 173439-29-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 芴
• 英文名称: 4',5'-dihydro-3,6-dimethyl-1',3'-diphenyl-spiro<9H-fluorene-9,5'-<1H-1,2,4>triazole>
• CAS: 173439-29-7
• 化学式: C₂₈H₂₃N₃
• 分子量: 401.511
• InChiKey: SZPCNVLYPFZIIT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.96
• 重原子数：
  31.0
• 可旋转键数：
  2.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  27.63
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  4',5'-dihydro-3,6-dimethyl-1',3'-diphenyl-spiro<9H-fluorene-9,5'-<1H-1,2,4>triazole> 在 sodium carbonate 、 potassium hexacyanoferrate(III) 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 以72%的产率得到2',5'-dihydro-3,6-dimethyl-1',3'-diphenyl-spiro<9H-fluorene-9,5'-<1H-1,2,4>triazol>-2'-yl
  参考文献：
  名称：

  2,5-Dihydro-1H-1,2,4-triazol-2-yl radicals: Syntheses and properties

  摘要：

  A range of 2,5-dihydro-1H-1,2,4-triazol-2-yl radicals 2b-p has been prepared by dehydrogenation of the corresponding 4,5-dihydro-1H-1,2,4-triazoles 5b-p which have been synthesized using various methods. EPR, ENDOR and NMR studies have led to a complete analysis and full assignment of all hyperfine coupling constants. The pi-SOMO, having a node at the C(3) methine carbon, is mainly confined to the nitrogens of the five-membered ring, particularly to those of the hydrazyl moiety.

  DOI：

  10.1016/0040-4020(95)00730-v
• 作为产物：
  描述：

  3,6-dimethyl-9H-fluoren-9-one 在 barium dihydroxide 、 sodium tetrahydroborate 、 氢溴酸 、 barium(II) oxide 作用下， 以 乙醇 、 水 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 8.0h， 生成 4',5'-dihydro-3,6-dimethyl-1',3'-diphenyl-spiro<9H-fluorene-9,5'-<1H-1,2,4>triazole>
  参考文献：
  名称：

  2,5-Dihydro-1H-1,2,4-triazol-2-yl radicals: Syntheses and properties

  摘要：

  A range of 2,5-dihydro-1H-1,2,4-triazol-2-yl radicals 2b-p has been prepared by dehydrogenation of the corresponding 4,5-dihydro-1H-1,2,4-triazoles 5b-p which have been synthesized using various methods. EPR, ENDOR and NMR studies have led to a complete analysis and full assignment of all hyperfine coupling constants. The pi-SOMO, having a node at the C(3) methine carbon, is mainly confined to the nitrogens of the five-membered ring, particularly to those of the hydrazyl moiety.

  DOI：

  10.1016/0040-4020(95)00730-v

文献信息

• 2,5-Dihydro-1H-1,2,4-triazol-2-yl radicals: Syntheses and properties
  作者：Franz A. Neugebauer、Hans Fischer

  DOI：10.1016/0040-4020(95)00730-v

  日期：1995.11

  A range of 2,5-dihydro-1H-1,2,4-triazol-2-yl radicals 2b-p has been prepared by dehydrogenation of the corresponding 4,5-dihydro-1H-1,2,4-triazoles 5b-p which have been synthesized using various methods. EPR, ENDOR and NMR studies have led to a complete analysis and full assignment of all hyperfine coupling constants. The pi-SOMO, having a node at the C(3) methine carbon, is mainly confined to the nitrogens of the five-membered ring, particularly to those of the hydrazyl moiety.