1-amino-4-[(4-amino-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 110570
• Molecular Formular: C28H17N3O4
• Molecular Mass: 459.45228
• Monoisotopic Mass: 459.12190604
• SMILES: Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(N)cc2)cc1
• Canonical SMILES: Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N
• InChI: InChI=1S/C28H17N3O4/c29-17-9-11-19(23-21(17)25(32)13-5-1-3-7-15(13)27(23)34)31-20-12-10-18(30)22-24(20)28(35)16-8-4-2-6-14(16)26(22)33/h1-12,31H,29-30H2
• InChIKey: BYONEXGJEYSLBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-4-[(4-amino-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1-amino-4-[(4-amino-9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
• Synonyms: 4,4'-DIAMINO-1,1'-DIANTHRAMIDE

Database IDs

• PubChem SID: 162105762
• PubChem CID: 5354354

CALCULATED PROPERTIES

• Acid pKa: 18.61908
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 6.2453785
• LogD (pH = 7.4): 6.246229
• Log P: 6.24624
• Molar Refractivity: 134.131 cm^3
• Polarizability: 49.2896 Å^3
• Polar Surface Area: 132.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05215567

MP Biomedicals Rare Chemical collection