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

• ChemBase ID: 80043
• Molecular Formular: C21H12N6O8
• Molecular Mass: 476.35538
• Monoisotopic Mass: 476.07166137
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])C(=C(C#N)C#N)c1c2c(cc(c1)[N+](=O)[O-])C(=O)N1CCOCC1)[O-]
• Canonical SMILES: N#CC(=C1c2cc(cc(c2c2c1cc(cc2C(=O)N1CCOCC1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C#N
• InChI: InChI=1S/C21H12N6O8/c22-9-11(10-23)18-14-5-12(25(29)30)7-16(21(28)24-1-3-35-4-2-24)19(14)20-15(18)6-13(26(31)32)8-17(20)27(33)34/h5-8H,1-4H2
• InChIKey: BYLCJBBDGVBUCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00275835
• PubChem SID: 162067163
• PubChem CID: 2775742

CALCULATED PROPERTIES

• Acid pKa: 19.834024
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 2.1791828
• LogD (pH = 7.4): 2.179183
• Log P: 2.179183
• Molar Refractivity: 129.6441 cm^3
• Polarizability: 43.422535 Å^3
• Polar Surface Area: 214.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true