2-(prop-2-en-1-yl)-6-[(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)methyl]phenol

• ChemBase ID: 79846
• Molecular Formular: C23H14N4O9
• Molecular Mass: 490.37866
• Monoisotopic Mass: 490.07607805
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])/C(=C\c1cccc(c1O)CC=C)/c1c2c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[O-]
• Canonical SMILES: C=CCc1cccc(c1O)/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C23H14N4O9/c1-2-4-12-5-3-6-13(23(12)28)7-16-17-8-14(24(29)30)10-19(26(33)34)21(17)22-18(16)9-15(25(31)32)11-20(22)27(35)36/h2-3,5-11,28H,1,4H2
• InChIKey: JDGIBVVBBJTRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yl)-6-[(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)methyl]phenol
• IUPAC Traditional name: 2-(prop-2-en-1-yl)-6-[(2,4,5,7-tetranitrofluoren-9-ylidene)methyl]phenol
• Synonyms: 2-allyl-6-[(2,4,5,7-tetranitro-9H-fluoren-9-yliden)methyl]phenol

Database IDs

• MDL Number: MFCD00218436
• PubChem SID: 162044609
• PubChem CID: 2775531

CALCULATED PROPERTIES

• Acid pKa: 9.054807
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 5.9750867
• LogD (pH = 7.4): 5.9657564
• Log P: 5.9752073
• Molar Refractivity: 139.7107 cm^3
• Polarizability: 47.17134 Å^3
• Polar Surface Area: 203.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false