3,4-bis[(2,6-di-tert-butyl-4H-pyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione | 1521270-15-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氢呋喃
• 英文名称: 3,4-bis[(2,6-di-tert-butyl-4H-pyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione
• 英文别名: 3,4-Bis[(2,6-di-t-butyl-4h-pyran-4-ylidene)methyl]-cyclobut-3-ene-1,2-dione；3,4-bis[(2,6-ditert-butylpyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione
• CAS: 1521270-15-4
• 化学式: C₃₂H₄₂O₄
• 分子量: 490.683
• InChiKey: MWTYCTBSHYMGRD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.83
• 重原子数：
  36.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  52.6
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3,4-bis[(2,6-di-tert-butyl-4H-pyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dione 在 劳森试剂 作用下， 以 甲苯 为溶剂， 反应 0.5h， 以44%的产率得到3,4-bis[(2,6-di-tert-butyl-4H-pyran-4-ylidene)methyl]cyclobut-3-ene-1,2-dithione
  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
• 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