disodium 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate hydrate

• ChemBase ID: 150683
• Molecular Formular: C26H20N2Na2O7S2
• Molecular Mass: 582.55574
• Monoisotopic Mass: 582.05073155
• SMILES: Cc1c(c(c2ccc3c(c(c(nc3c2n1)C)S(=O)(=O)[O-])c1ccccc1)c1ccccc1)S(=O)(=O)[O-].O.[Na+].[Na+]
• Canonical SMILES: Cc1nc2c3nc(C)c(c(c3ccc2c(c1S(=O)(=O)[O-])c1ccccc1)c1ccccc1)S(=O)(=O)[O-].O.[Na+].[Na+]
• InChI: InChI=1S/C26H20N2O6S2.2Na.H2O/c1-15-25(35(29,30)31)21(17-9-5-3-6-10-17)19-13-14-20-22(18-11-7-4-8-12-18)26(36(32,33)34)16(2)28-24(20)23(19)27-15;;;/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34);;;1H2/q;2*+1;/p-2
• InChIKey: ZAGWMJUGRCMNGX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate hydrate
• IUPAC Traditional name: disodium 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-disulfonate hydrate
• Synonyms: Bathocuproinedisulfonic acid disodium salt hydrate; 浴铜灵二磺酸 二钠盐 水合物

Database IDs

• CAS Number: 1257642-74-2
• MDL Number: MFCD00149974
• PubChem SID: 24848788; 162244844
• PubChem CID: 71306850

CALCULATED PROPERTIES

• Acid pKa: -4.159464
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.61104506
• LogD (pH = 7.4): -0.5461815
• Log P: -1.4967974
• Molar Refractivity: 132.3576 cm^3
• Polarizability: 57.98328 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(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Empirical Formula (Hill Notation): C26H18N2Na2O6S2 · xH2O

DETAILS

Sigma Aldrich - 146625

Application
Reagent used for determination of Cu1 and Cu-protein complexes.2
Packaging
1, 5 g in glass bottle