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

• ChemBase ID: 79692
• Molecular Formular: C26H22N4O9
• Molecular Mass: 534.47428
• Monoisotopic Mass: 534.1386783
• SMILES: [N+](=O)(c1cc(cc2c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])/C/2=C\c1ccc(cc1)OCCCCCC)[N+](=O)[O-])[O-]
• Canonical SMILES: CCCCCCOc1ccc(cc1)/C=C/1\c2cc(cc(c2c2c1cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C26H22N4O9/c1-2-3-4-5-10-39-19-8-6-16(7-9-19)11-20-21-12-17(27(31)32)14-23(29(35)36)25(21)26-22(20)13-18(28(33)34)15-24(26)30(37)38/h6-9,11-15H,2-5,10H2,1H3
• InChIKey: FPYFDRLVJKETIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00180004
• PubChem SID: 162044455
• PubChem CID: 2775329

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 0
• LogD (pH = 5.5): 7.2355666
• LogD (pH = 7.4): 7.2355666
• Log P: 7.2355666
• Molar Refractivity: 152.9813 cm^3
• Polarizability: 52.979507 Å^3
• Polar Surface Area: 192.51 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false