2-(prop-2-en-1-yl)-6-[(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)methyl]phenol

• ChemBase编号: 79846
• 分子式: C23H14N4O9
• 平均质量: 490.37866
• 单一同位素质量: 490.07607805
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\c1cccc(c1O)CC=C)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: C=CCc1cccc(c1O)/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C23H14N4O9/c1-2-4-12-5-3-6-13(23(12)28)7-16-17-8-14(24(29)30)10-19(26(33)34)21(17)22-18(16)9-15(25(31)32)11-20(22)27(35)36/h2-3,5-11,28H,1,4H2
• InChIKey: JDGIBVVBBJTRHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(prop-2-en-1-yl)-6-[(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)methyl]phenol
• IUPAC传统名: 2-(prop-2-en-1-yl)-6-[(2,4,5,7-tetranitrofluoren-9-ylidene)methyl]phenol
• 别名: 2-allyl-6-[(2,4,5,7-tetranitro-9H-fluoren-9-yliden)methyl]phenol

登记号

• MDL号: MFCD00218436
• PubChem SID: 162044609
• PubChem CID: 2775531

理论计算性质

• Acid pKa: 9.054807
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 5.9750867
• LogD (pH = 7.4): 5.9657564
• Log P: 5.9752073
• 摩尔折射率: 139.7107 cm^3
• 极化性: 47.17134 Å^3
• 极化表面积: 203.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false