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

• ChemBase编号: 79831
• 分子式: C34H46N4O8
• 平均质量: 638.75104
• 单一同位素质量: 638.33156445
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)N(CCCCCCCCCC)CCCCCCCCCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCCCCCCCCCN(C(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[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)29-23-25(36(41)42)21-27-31(29)32-28(33(27)39)22-26(37(43)44)24-30(32)38(45)46/h21-24H,3-20H2,1-2H3
• InChIKey: UXLQPBDURFGMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(decyl)-2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxamide
• IUPAC传统名: N,N-bis(decyl)-2,5,7-trinitro-9-oxofluorene-4-carboxamide
• 别名: N4,N4-didecyl-2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxamide

登记号

• MDL号: MFCD00218420
• PubChem SID: 162044594
• PubChem CID: 2775514

理论计算性质

• Acid pKa: 18.470701
• 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: 67.8837 Å^3
• 极化表面积: 174.84 Å^2
• 可自由旋转的化学键: 22
• 里宾斯基五规则: false