2-[2-(dimethylamino)-4,5,7-trinitro-9H-fluoren-9-ylidene]propanedinitrile

• ChemBase ID: 79835
• Molecular Formular: C18H10N6O6
• Molecular Mass: 406.3086
• Monoisotopic Mass: 406.06618207
• SMILES: [N+](=O)(c1c2c(cc(c1)N(C)C)C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: N#CC(=C1c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])N(C)C)[N+](=O)[O-])[N+](=O)[O-])C#N
• InChI: InChI=1S/C18H10N6O6/c1-21(2)10-3-12-16(9(7-19)8-20)13-4-11(22(25)26)6-15(24(29)30)18(13)17(12)14(5-10)23(27)28/h3-6H,1-2H3
• InChIKey: QFMADCOVNHALBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)-4,5,7-trinitro-9H-fluoren-9-ylidene]propanedinitrile
• IUPAC Traditional name: 2-[2-(dimethylamino)-4,5,7-trinitrofluoren-9-ylidene]propanedinitrile
• Synonyms: 2-[2-(dimethylamino)-4,5,7-trinitro-9H-fluoren-9-yliden]malononitrile

Database IDs

• MDL Number: MFCD00218423
• PubChem SID: 162044598
• PubChem CID: 2775517

CALCULATED PROPERTIES

• Acid pKa: 19.811518
• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 3.2076423
• LogD (pH = 7.4): 3.2077339
• Log P: 3.207735
• Molar Refractivity: 116.1264 cm^3
• Polarizability: 37.974785 Å^3
• Polar Surface Area: 188.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true