4-(2-(5,5,10,10,15,15,20,20-octamethyl-5H,10H,15H,20H,22H,24H-porphyrin-2-yl)vinyl)-2-oxo-2H-chromene-3-carbonitrile | 1432736-14-5

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 4-(2-(5,5,10,10,15,15,20,20-octamethyl-5H,10H,15H,20H,22H,24H-porphyrin-2-yl)vinyl)-2-oxo-2H-chromene-3-carbonitrile
• CAS: 1432736-14-5
• 化学式: C₄₀H₄₁N₅O₂
• 分子量: 623.798
• InChiKey: UXTLCPRRXGSNPU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.76
• 重原子数：
  47.0
• 可旋转键数：
  2.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  117.16
• 氢给体数：
  4.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  3-氰基-4-甲基香豆素 、 formyl meso-octamethylcalix[4]pyrrole 在 哌啶 作用下， 以 甲苯 为溶剂， 反应 5.0h， 以40%的产率得到4-(2-(5,5,10,10,15,15,20,20-octamethyl-5H,10H,15H,20H,22H,24H-porphyrin-2-yl)vinyl)-2-oxo-2H-chromene-3-carbonitrile
  参考文献：
  名称：

  Sensing of Carboxylate Drugs in Urine by a Supramolecular Sensor Array

  摘要：

  A supramolecular sensor array consisting of eight chemosensors embedded in a hydrogel matrix was used to sense carboxylate drugs. The discriminatory power of the array has been evaluated using principal component analysis and linear discriminant analysis. The eight-member sensor array has been shown to accurately identify 14 carboxylates in water with 100% classification accuracy. To demonstrate the potential for practical utility in the physiological environment, analysis of carboxylate drugs in human urine was also performed achieving 100% correct classification. In addition, the array performance in semiquantitative identification of nonsteroidal anti-inflammatory drugs has been investigated, and the results show that the sensor array is able to differentiate six typical nonsteroidal anti-inflammatory drugs at concentrations of 0.5-100 ppm. This illustrates the potential utility of the designed sensor array for diagnostic and environmental monitoring applications.

  DOI：

  10.1021/ja4015748