3-[2,2']Bithiophenyl-5-yl-3-thiophen-2-yl-3H-benzo[f]chromene | 302326-79-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 萘并吡喃类
• 英文名称: 3-[2,2']Bithiophenyl-5-yl-3-thiophen-2-yl-3H-benzo[f]chromene
• 英文别名: 3-([2,2'-Bithiophen]-5-yl)-3-(thiophen-2-yl)-3H-naphtho[2,1-b]pyran；3-thiophen-2-yl-3-(5-thiophen-2-ylthiophen-2-yl)benzo[f]chromene
• CAS: 302326-79-0
• 化学式: C₂₅H₁₆OS₃
• 分子量: 428.599
• InChiKey: MREURVFZYRXPCG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  29
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.04
• 拓扑面积：
  94
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-[2,2']Bithiophenyl-5-yl-3-thiophen-2-yl-3H-benzo[f]chromene 以 甲苯 为溶剂， 生成 1-[(Z)-3-[2,2']Bithiophenyl-5-yl-3-thiophen-2-yl-prop-2-en-(Z)-ylidene]-1H-naphthalen-2-one
  参考文献：
  名称：

  一系列光致变色噻吩取代的3H-萘并[2,1-b]吡喃的结构-性质关系

  摘要：

  The photochromic parameters of a set of 26 thiophene-substituted [3H]-naphtho[2,1-b]pyrans were studied by flash photolysis. The experimental results obtained along with molecular modelling approaches (molecular mechanics and quantum calculations) allowed us to propose structure-property relationships. From this approach, the main structural modifications able to induce large variations in electronic absorption, fading rates and coloration ability are discussed. Copyright (C) 2000 John Wiley & Sons, Ltd.

  DOI：

  10.1002/1099-1395(200009)13:9<523::aid-poc289>3.0.co;2-k

文献信息

• Structure-property relationships in a series of photochromic thiophene-substituted 3H-naphtho [2,1-b]pyrans
  作者：N. Rebiere、C. Moustrou、M. Meyer、A. Samat、R. Guglielmetti、J.-C. Micheau、J. Aubard

  DOI：10.1002/1099-1395(200009)13:9<523::aid-poc289>3.0.co;2-k

  日期：2000.9

  The photochromic parameters of a set of 26 thiophene-substituted [3H]-naphtho[2,1-b]pyrans were studied by flash photolysis. The experimental results obtained along with molecular modelling approaches (molecular mechanics and quantum calculations) allowed us to propose structure-property relationships. From this approach, the main structural modifications able to induce large variations in electronic absorption, fading rates and coloration ability are discussed. Copyright (C) 2000 John Wiley & Sons, Ltd.