(2E)-1-benzyl-2-[(2E)-4-(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)but-2-enylidene]-1,2-dihydrobenzo[cd]indole | 1440539-21-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: (2E)-1-benzyl-2-[(2E)-4-(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)but-2-enylidene]-1,2-dihydrobenzo[cd]indole
• 英文别名: (2E)-1-benzyl-2-[(E)-4-(2,4,5,7-tetranitrofluoren-9-ylidene)but-2-enylidene]benzo[cd]indole
• CAS: 1440539-21-8
• 化学式: C₃₅H₂₁N₅O₈
• 分子量: 639.58
• InChiKey: WAOCWBHZUUIQOM-DCUWYQGPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  48
• 可旋转键数：
  4
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.03
• 拓扑面积：
  187
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2,4,5,7-tetranitrofluorene 在 乙酸酐 、 三乙胺 作用下， 生成 (2E)-1-benzyl-2-[(2E)-4-(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)but-2-enylidene]-1,2-dihydrobenzo[cd]indole
  参考文献：
  名称：

  Synthesis and Spectral Properties of Merocyanine Dyes Derived from Tetranitrofluorene and Heterocycles of Various Electron-donating Ability

  摘要：

  Syntheses are reported for di-, tetra-, and hexamethine merocyanines derived from 2,4,5,7-tetra-nitrofluorene and heterocyclic fragments with various electron-donating ability. The absorption spectra of these compounds were studied in solvents of different polarities. A quantum-chemical analysis was carried out for the electronic structure and types of electronic transitions of these merocyanines by using the DFT and TDDFT methods in the B3LYP/6-31G(d,p) basis set. The electronic structure of these merocyanines varied from neutral polyene to polymethine and bipolar polyene with increasing electron-donating ability of the heterocyclic fragment and with solvent polarity. These differences were strongly reflected in the position, intensity, and shape of the absorption bands, vinylene shifts, and deviations, as well as the sign of solvatochromic effect.

  DOI：

  10.1007/s10593-013-1245-x