5-(2-{4-[4-(2-{8-amino-1-hydroxy-7-[2-(4-nitrophenyl)diazen-1-yl]-3,6-disulfonaphthalen-2-yl}diazen-1-yl)phenyl]phenyl}diazen-1-yl)-2-hydroxybenzoic acid

• ChemBase ID: 111078
• Molecular Formular: C35H24N8O12S2
• Molecular Mass: 812.74146
• Monoisotopic Mass: 812.09551025
• SMILES: Nc1c(/N=N/c2ccc(cc2)[N+](=O)[O-])c(cc2c1c(O)c(/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(O)c(c1)C(=O)O)c(c2)S(=O)(=O)O)S(=O)(=O)O
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)/N=N/c1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)/N=N/c1ccc(cc1)c1ccc(cc1)/N=N/c1ccc(c(c1)C(=O)O)O)S(=O)(=O)O
• InChI: InChI=1S/C35H24N8O12S2/c36-31-30-20(15-28(56(50,51)52)32(31)41-38-23-9-12-25(13-10-23)43(48)49)16-29(57(53,54)55)33(34(30)45)42-39-22-7-3-19(4-8-22)18-1-5-21(6-2-18)37-40-24-11-14-27(44)26(17-24)35(46)47/h1-17,44-45H,36H2,(H,46,47)(H,50,51,52)(H,53,54,55)
• InChIKey: PHLSTKMDJVXERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{4-[4-(2-{8-amino-1-hydroxy-7-[2-(4-nitrophenyl)diazen-1-yl]-3,6-disulfonaphthalen-2-yl}diazen-1-yl)phenyl]phenyl}diazen-1-yl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-(2-{4-[4-(2-{8-amino-1-hydroxy-7-[2-(4-nitrophenyl)diazen-1-yl]-3,6-disulfonaphthalen-2-yl}diazen-1-yl)phenyl]phenyl}diazen-1-yl)-2-hydroxybenzoic acid
• Synonyms: PARAMINE GREEN BN

Database IDs

• CAS Number: 5422-17-3
• PubChem SID: 162103228
• PubChem CID: 11979488

CALCULATED PROPERTIES

• Acid pKa: -3.5111399
• H Acceptors: 19
• H Donor: 6
• LogD (pH = 5.5): 1.9966711
• LogD (pH = 7.4): 0.8072599
• Log P: 5.030071
• Molar Refractivity: 215.0895 cm^3
• Polarizability: 78.359406 Å^3
• Polar Surface Area: 332.5 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05217656

MP Biomedicals Rare Chemical collection