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

• ChemBase ID: 79847
• Molecular Formular: C20H10N4O9
• Molecular Mass: 450.3148
• Monoisotopic Mass: 450.04477792
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\c1ccc(cc1)O)/c1c2c(cc(c1)[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-]
• InChI: InChI=1S/C20H10N4O9/c25-13-3-1-10(2-4-13)5-14-15-6-11(21(26)27)8-17(23(30)31)19(15)20-16(14)7-12(22(28)29)9-18(20)24(32)33/h1-9,25H
• InChIKey: SOSXUXAEPKVUBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00218437
• PubChem SID: 162044610
• PubChem CID: 2775533

CALCULATED PROPERTIES

• Acid pKa: 9.431853
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 4.876586
• LogD (pH = 7.4): 4.872643
• Log P: 4.8766365
• Molar Refractivity: 125.4234 cm^3
• Polarizability: 41.941948 Å^3
• Polar Surface Area: 203.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true