triethylammonium 2-[(2,6-di-tert-butyl-4-pyran-4-ylidene)methyl]-3,4-dioxocyclobut-1-ene-1-olate | 1521270-17-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: triethylammonium 2-[(2,6-di-tert-butyl-4-pyran-4-ylidene)methyl]-3,4-dioxocyclobut-1-ene-1-olate
• 英文别名: triethylammonium 2-[(2,6-di-tert-butyl-4H-pyran-4-ylidene)methyl]-3,4-dioxocyclobut-1-en-1-olate；tri-ethylammonium 2-[(2,6-di-tert-butyl-4H-pyran-4-ylidene)methyl]-3,4-dioxocyclobut-1-en-1-olate；2-[(2,6-ditert-butylpyran-4-ylidene)methyl]-3,4-dioxocyclobuten-1-olate;triethylazanium
• CAS: 1521270-17-6
• 化学式: C₆H₁₅N*C₁₈H₂₂O₄
• 分子量: 403.562
• InChiKey: XSFWHLIKUQANBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.61
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  66.84
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  triethylammonium 2-[(2,6-di-tert-butyl-4-pyran-4-ylidene)methyl]-3,4-dioxocyclobut-1-ene-1-olate 、 2,3-dimethylbenzoxazolium p-toluenesulphonate 在 N,N-二异丙基乙胺 作用下， 以 戊醇 、 氯苯 为溶剂， 反应 6.0h， 以10%的产率得到2-[(2,6-di-tert-butyl-4H-pyran-4-yliden)methyl]-4-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-3-oxocyclobut-1-en-1-olate
  参考文献：
  名称：

  Unsymmetrical 2,6-Di-tert-butyl-Substituted Pyrylo-4-squaraines

  摘要：

  Triethylammonium salt of pyran semisquaraine reacted with N-methyl-substituted heterocyclic salts to give unsymmetrical di-tert-butyl-substituted squarylium dyes. The effect of the terminal heterocycles on the spectral properties of the obtained dyes was studied, and the electronic structure of squaraines and electronic transitions therein were analyzed by quantum chemical methods.

  DOI：

  10.1134/s1070428019010111
• 作为产物：
  描述：

  方酸二正丁酯 、 2,6-di-t-butyl-4-methylpyrylium perchlorate 、 三乙胺 以 乙醇 为溶剂， 反应 0.17h， 以48%的产率得到triethylammonium 2-[(2,6-di-tert-butyl-4-pyran-4-ylidene)methyl]-3,4-dioxocyclobut-1-ene-1-olate
  参考文献：
  名称：

  Synthesis, molecular, and crystal structure of 3,4-bis[(2,6-di-tert-butyl-4H-pyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione and -1,2-dithione

  摘要：

  Two new dyes have been prepared, 3,4-bis[(2,6-di-tert-butyl-4H-pyran-4-ylidene)methyl]-cyclobut-3-ene-1,2-dione and -1,2-dithione. Their molecular and crystal structures have been studied by X-ray diffraction, and their spectral properties have been characterized. The heterocyclic fragments in the dyes molecules are in the trans-position with respect to the bonds connecting chromophore CH group with the 4-membered ring. Substitution of the carbonyl oxygen to sulfur leads to change in the crystal packing.

  DOI：

  10.1134/s1070363213110224