3,3,4,4,5,5-hexafluoro-1-(2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-2-methyl-3-thienyl]cyclopent-1-ene | 1379583-99-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3,3,4,4,5,5-hexafluoro-1-(2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-2-methyl-3-thienyl]cyclopent-1-ene
• 英文别名: 3,3,4,4,5,5-Hexafluoro-1-(2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-2-methyl-3-thienyl]cyclopent-1-ene；3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxyphenyl)cyclopenten-1-yl]-5-(4-methoxyphenyl)-2-methylthiophene
• CAS: 1379583-99-9
• 化学式: C₂₄H₁₈F₆O₂S
• 分子量: 484.462
• InChiKey: PBRFRLZUMNANMZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.5
• 重原子数：
  33
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  46.7
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2,3,3,4,4,5,5-heptafluoro-2-(methoxyphenyl)cyclopent-1-ene 、 3-bromo-5-(4-methoxyphenyl)-2-methylthiophene 在 正丁基锂 作用下， 反应 1.0h， 以1.5 g的产率得到3,3,4,4,5,5-hexafluoro-1-(2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-2-methyl-3-thienyl]cyclopent-1-ene
  参考文献：
  名称：

  3,3,4,4,5,5-Hexafluoro-1-(2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-2-methyl-3-thienyl]cyclopent-1-ene: a photochromic compound

  摘要：

  The photochromic title compound, C(24)H(18)F(6)O(2)S, has thienyl and aryl substituents on the C=C double bond of the shallow half-chair-shaped cyclopentene ring. The planes of the two substituent rings are inclined to that of the cyclopentene ring, with dihedral angles between the mean plane of the cyclopentene ring and those of the phenylene and thienyl rings of 51.2 (1) and 51.3 (1)degrees, respectively. The molecule adopts an antiparallel conformation, with a distance between the two photoreactive C atoms of 3.717 (2) angstrom.

  DOI：

  10.1107/s0108270109013468

文献信息

• 3,3,4,4,5,5-Hexafluoro-1-(2-methoxyphenyl)-2-[5-(4-methoxyphenyl)-2-methyl-3-thienyl]cyclopent-1-ene: a photochromic compound
  作者：Congbin Fan、Gang Liu、Weijun Liu、Tianshe Yang、Seik Weng Ng

  DOI：10.1107/s0108270109013468

  日期：2009.5.15

  The photochromic title compound, C(24)H(18)F(6)O(2)S, has thienyl and aryl substituents on the C=C double bond of the shallow half-chair-shaped cyclopentene ring. The planes of the two substituent rings are inclined to that of the cyclopentene ring, with dihedral angles between the mean plane of the cyclopentene ring and those of the phenylene and thienyl rings of 51.2 (1) and 51.3 (1)degrees, respectively. The molecule adopts an antiparallel conformation, with a distance between the two photoreactive C atoms of 3.717 (2) angstrom.