disodium 4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate

• ChemBase ID: 102966
• Molecular Formular: C24H14N2Na2O6S2
• Molecular Mass: 536.4873
• Monoisotopic Mass: 536.00886674
• SMILES: [Na+].[Na+].[O-]S(=O)(=O)c1c(c2ccccc2)c2c(nc1)c1c(cc2)c(c2ccccc2)c(cn1)S(=O)(=O)[O-]
• Canonical SMILES: [O-]S(=O)(=O)c1cnc2c(c1c1ccccc1)ccc1c2ncc(c1c1ccccc1)S(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C24H16N2O6S2.2Na/c27-33(28,29)19-13-25-23-17(21(19)15-7-3-1-4-8-15)11-12-18-22(16-9-5-2-6-10-16)20(34(30,31)32)14-26-24(18)23;;/h1-14H,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
• InChIKey: WWYNZTCWCJHTJF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate
• IUPAC Traditional name: dipotassium 4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate
• Synonyms: 4,7-Diphenyl-1,10-phenanthrolinedisulfonic acid disodium salt; BATHOPHENANTHROLINE DISULFONIC ACID DISODIUM SALT

Database IDs

• CAS Number: 52746-49-3
• EC Number: 258-152-0
• PubChem SID: 162091238
• PubChem CID: 15682791

CALCULATED PROPERTIES

• Acid pKa: -4.5151396
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.8117208
• LogD (pH = 7.4): -0.8080267
• Log P: -0.96207225
• Molar Refractivity: 123.1746 cm^3
• Polarizability: 54.453552 Å^3
• Polar Surface Area: 140.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 300°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02150112

Disodium salt
Crystalline
Water soluble.
Useful for aqueous iron determination without need for solvent extraction.