2,4,5,7-tetranitro-9-[(4-propoxyphenyl)methylidene]-9H-fluorene

• ChemBase编号: 79843
• 分子式: C23H16N4O9
• 平均质量: 492.39454
• 单一同位素质量: 492.09172811
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\c1ccc(cc1)OCCC)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: CCCOc1ccc(cc1)/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C23H16N4O9/c1-2-7-36-16-5-3-13(4-6-16)8-17-18-9-14(24(28)29)11-20(26(32)33)22(18)23-19(17)10-15(25(30)31)12-21(23)27(34)35/h3-6,8-12H,2,7H2,1H3
• InChIKey: FKZISEFBYFWMSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5,7-tetranitro-9-[(4-propoxyphenyl)methylidene]-9H-fluorene
• IUPAC传统名: 2,4,5,7-tetranitro-9-[(4-propoxyphenyl)methylidene]fluorene
• 别名: 2,4,5,7-tetranitro-9-(4-propoxybenzylidene)-9H-fluorene

登记号

• MDL号: MFCD00218433
• PubChem SID: 162044606
• PubChem CID: 2775528

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): 5.9018607
• LogD (pH = 7.4): 5.9018607
• Log P: 5.9018607
• 摩尔折射率: 139.1783 cm^3
• 极化性: 47.489124 Å^3
• 极化表面积: 192.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false