disodium 4-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzene-1-sulfonate hydrate

• ChemBase ID: 110035
• Molecular Formular: C26H20N2Na2O7S2
• Molecular Mass: 582.55574
• Monoisotopic Mass: 582.05073155
• SMILES: O.[Na+].[Na+].Cc1nc2c(ccc3c2nc(C)cc3c2ccc(cc2)S(=O)(=O)[O-])c(c1)c1ccc(cc1)S(=O)(=O)[O-]
• Canonical SMILES: Cc1cc(c2ccc(cc2)S(=O)(=O)[O-])c2c(n1)c1nc(C)cc(c1cc2)c1ccc(cc1)S(=O)(=O)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C26H20N2O6S2.2Na.H2O/c1-15-13-23(17-3-7-19(8-4-17)35(29,30)31)21-11-12-22-24(14-16(2)28-26(22)25(21)27-15)18-5-9-20(10-6-18)36(32,33)34;;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;;1H2/q;2*+1;/p-2
• InChIKey: BWGALBQIMGMKBB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzene-1-sulfonate hydrate
• IUPAC Traditional name: dipotassium 4-[2,9-dimethyl-7-(4-sulfonatophenyl)-1,10-phenanthrolin-4-yl]benzenesulfonate hydrate
• Synonyms: BATHOCUPROINE DISULFONIC ACID, NA SALT

Database IDs

• CAS Number: 52698-84-7
• PubChem SID: 162095711
• PubChem CID: 16211287

CALCULATED PROPERTIES

• Acid pKa: -2.0212183
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.73316246
• LogD (pH = 7.4): -0.5488124
• Log P: -1.0107857
• Molar Refractivity: 132.3576 cm^3
• Polarizability: 57.966915 Å^3
• Polar Surface Area: 140.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05213475

MP Biomedicals Rare Chemical collection