1,5-bis[(3-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 798960
• Molecular Formular: C28H22N2O2
• Molecular Mass: 418.48648
• Monoisotopic Mass: 418.16812795
• SMILES: c1cc(c2C(=O)c3cccc(c3C(=O)c2c1)Nc1cc(ccc1)C)Nc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)Nc1cccc(c1)C
• InChI: InChI=1S/C28H22N2O2/c1-17-7-3-9-19(15-17)29-23-13-5-11-21-25(23)27(31)22-12-6-14-24(26(22)28(21)32)30-20-10-4-8-18(2)16-20/h3-16,29-30H,1-2H3
• InChIKey: CKBFYMOTEJMJTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-bis[(3-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,5-bis[(3-methylphenyl)amino]anthracene-9,10-dione
• Synonyms: 1,5-bis((3-methylphenyl)amino)-9,10-anthracenedione

Database IDs

• CAS Number: 10114-49-5

CALCULATED PROPERTIES

• Acid pKa: 18.087645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 9.425401
• LogD (pH = 7.4): 9.425401
• Log P: 9.425401
• Molar Refractivity: 128.2058 cm^3
• Polarizability: 48.339638 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%