9-{[4-(dodecyloxy)phenyl]methylidene}-2,4,5,7-tetranitro-9H-fluorene

• ChemBase ID: 79701
• Molecular Formular: C32H34N4O9
• Molecular Mass: 618.63376
• Monoisotopic Mass: 618.23257869
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])/C/2=C\c1ccc(cc1)OCCCCCCCCCCCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCCCCCCCCCCCOc1ccc(cc1)/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C32H34N4O9/c1-2-3-4-5-6-7-8-9-10-11-16-45-25-14-12-22(13-15-25)17-26-27-18-23(33(37)38)20-29(35(41)42)31(27)32-28(26)19-24(34(39)40)21-30(32)36(43)44/h12-15,17-21H,2-11,16H2,1H3
• InChIKey: URFNGAMJEFOMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-{[4-(dodecyloxy)phenyl]methylidene}-2,4,5,7-tetranitro-9H-fluorene
• IUPAC Traditional name: 9-{[4-(dodecyloxy)phenyl]methylidene}-2,4,5,7-tetranitrofluorene
• Synonyms: 9-[4-(dodecyloxy)benzylidene]-2,4,5,7-tetranitro-9H-fluorene

Database IDs

• MDL Number: MFCD00180014
• PubChem SID: 162044464
• PubChem CID: 2775336

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 9.902979
• LogD (pH = 7.4): 9.902979
• Log P: 9.902979
• Molar Refractivity: 180.5873 cm^3
• Polarizability: 63.982685 Å^3
• Polar Surface Area: 192.51 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false