N,N-bis(decyl)-4,5,7-trinitro-9-oxo-9H-fluorene-2-carboxamide

• ChemBase编号: 80053
• 分子式: C34H46N4O8
• 平均质量: 638.75104
• 单一同位素质量: 638.33156445
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=O)c1c2c(cc(c1)C(=O)N(CCCCCCCCCC)CCCCCCCCCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCCCCCCCCCN(C(=O)c1cc([N+](=O)[O-])c2c(c1)C(=O)c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])CCCCCCCCCC
• InChI: InChI=1S/C34H46N4O8/c1-3-5-7-9-11-13-15-17-19-35(20-18-16-14-12-10-8-6-4-2)34(40)25-21-27-31(29(22-25)37(43)44)32-28(33(27)39)23-26(36(41)42)24-30(32)38(45)46/h21-24H,3-20H2,1-2H3
• InChIKey: LNJJJMXABRROHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(decyl)-4,5,7-trinitro-9-oxo-9H-fluorene-2-carboxamide
• IUPAC传统名: N,N-bis(decyl)-4,5,7-trinitro-9-oxofluorene-2-carboxamide
• 别名: N2,N2-didecyl-4,5,7-trinitro-9-oxo-9H-fluorene-2-carboxamide

登记号

• MDL号: MFCD00275865
• PubChem SID: 162067173
• PubChem CID: 2775752

理论计算性质

• 可自由旋转的化学键: 22
• 里宾斯基五规则: false
• Acid pKa: 18.332499
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 10.207144
• LogD (pH = 7.4): 10.207146
• Log P: 10.207146
• 摩尔折射率: 179.5168 cm^3
• 极化性: 67.88689 Å^3
• 极化表面积: 174.84 Å^2