4-nitro-2-[(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)methyl]phenol

• ChemBase ID: 79899
• Molecular Formular: C20H9N5O11
• Molecular Mass: 495.31236
• Monoisotopic Mass: 495.02985613
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1/C/2=C\c1c(ccc(c1)[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: Oc1ccc(cc1/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C20H9N5O11/c26-18-2-1-10(21(27)28)3-9(18)4-13-14-5-11(22(29)30)7-16(24(33)34)19(14)20-15(13)6-12(23(31)32)8-17(20)25(35)36/h1-8,26H
• InChIKey: QGPCKPZYOUWFEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2-[(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)methyl]phenol
• IUPAC Traditional name: 4-nitro-2-[(2,4,5,7-tetranitrofluoren-9-ylidene)methyl]phenol
• Synonyms: 4-nitro-2-[(2,4,5,7-tetranitro-9H-fluoren-9-yliden)methyl]phenol

Database IDs

• MDL Number: MFCD00218534
• PubChem SID: 162044662
• PubChem CID: 2775589

CALCULATED PROPERTIES

• Acid pKa: 6.820123
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 4.7964797
• LogD (pH = 7.4): 4.14768
• Log P: 4.816621
• Molar Refractivity: 132.7481 cm^3
• Polarizability: 43.967457 Å^3
• Polar Surface Area: 249.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false