octyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate

• ChemBase ID: 79805
• Molecular Formular: C22H21N3O9
• Molecular Mass: 471.41684
• Monoisotopic Mass: 471.12777927
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1C2=O)[N+](=O)[O-])C(=O)OCCCCCCCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCCCCCCCOC(=O)c1cc(cc2c1c1c(C2=O)cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C22H21N3O9/c1-2-3-4-5-6-7-8-34-22(27)17-11-13(23(28)29)9-15-19(17)20-16(21(15)26)10-14(24(30)31)12-18(20)25(32)33/h9-12H,2-8H2,1H3
• InChIKey: LIODJDZCWYLWSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate
• IUPAC Traditional name: octyl 2,5,7-trinitro-9-oxofluorene-4-carboxylate
• Synonyms: octyl 2,5,7-trinitro-9-oxo-9H-fluorene-4-carboxylate

Database IDs

• MDL Number: MFCD00218313
• PubChem SID: 162044568
• PubChem CID: 2775481

CALCULATED PROPERTIES

• Acid pKa: 18.442272
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 6.0321817
• LogD (pH = 7.4): 6.0321817
• Log P: 6.0321817
• Molar Refractivity: 121.9887 cm^3
• Polarizability: 45.643383 Å^3
• Polar Surface Area: 180.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false