[(dimethylamino)(2,4,7-trinitro-9H-fluoren-9-ylidene)methyl]dimethylamine

• ChemBase编号: 79840
• 分子式: C18H17N5O6
• 平均质量: 399.35748
• 单一同位素质量: 399.11788329
• SMILES: [N+](=O)(c1cc(cc2c1c1ccc(cc1C2=C(N(C)C)N(C)C)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: CN(C(=C1c2cc(ccc2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N(C)C)C
• InChI: InChI=1S/C18H17N5O6/c1-19(2)18(20(3)4)17-13-7-10(21(24)25)5-6-12(13)16-14(17)8-11(22(26)27)9-15(16)23(28)29/h5-9H,1-4H3
• InChIKey: GXTFCOHYCWLJQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethylamino)(2,4,7-trinitro-9H-fluoren-9-ylidene)methyl]dimethylamine
• IUPAC传统名: [(dimethylamino)(2,4,7-trinitrofluoren-9-ylidene)methyl]dimethylamine
• 别名: N,N,N,N-tetramethyl-(2,4,7-trinitro-9H-fluoren-9-yliden)methanediamine

登记号

• MDL号: MFCD00218429
• PubChem SID: 162044603
• PubChem CID: 2775525

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.5313058
• LogD (pH = 7.4): 3.2271297
• Log P: 3.6816425
• 摩尔折射率: 127.0591 cm^3
• 极化性: 39.345833 Å^3
• 极化表面积: 143.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true