5-hydroxy-1,4-bis[(4-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 108480
• Molecular Formular: C28H22N2O3
• Molecular Mass: 434.48588
• Monoisotopic Mass: 434.16304257
• SMILES: Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2cccc(O)c2C3=O)cc1
• Canonical SMILES: Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1O)Nc1ccc(cc1)C
• InChI: InChI=1S/C28H22N2O3/c1-16-6-10-18(11-7-16)29-21-14-15-22(30-19-12-8-17(2)9-13-19)26-25(21)27(32)20-4-3-5-23(31)24(20)28(26)33/h3-15,29-31H,1-2H3
• InChIKey: GYOOLBZBEMIASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-1,4-bis[(4-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 5-hydroxy-1,4-bis[(4-methylphenyl)amino]anthracene-9,10-dione
• Synonyms: SUDAN GREEN

Database IDs

• CAS Number: 4392-68-1
• PubChem SID: 162094689
• PubChem CID: 327052

CALCULATED PROPERTIES

• Acid pKa: 9.404407
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 9.771777
• LogD (pH = 7.4): 9.7675905
• Log P: 9.771835
• Molar Refractivity: 130.1867 cm^3
• Polarizability: 48.915848 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05207507

MP Biomedicals Rare Chemical collection