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

• ChemBase ID: 108437
• Molecular Formular: C42H22N2O6
• Molecular Mass: 650.63388
• Monoisotopic Mass: 650.14778643
• SMILES: O=C1c2ccccc2C(=O)c2c1cccc2Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cccc3c2C(=O)c2ccccc2C3=O)cc1
• Canonical SMILES: O=C1c2c(ccc(c2C(=O)c2c1cccc2)Nc1cccc2c1C(=O)c1ccccc1C2=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C42H22N2O6/c45-37-21-9-1-3-11-23(21)39(47)33-27(37)15-7-17-29(33)43-31-19-20-32(36-35(31)41(49)25-13-5-6-14-26(25)42(36)50)44-30-18-8-16-28-34(30)40(48)24-12-4-2-10-22(24)38(28)46/h1-20,43-44H
• InChIKey: APWOKAUQXMGVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis[(9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione
• Synonyms: 1,4-bis(1-ANTHRAQUINONYLAMINO)-ANTHRAQUINONE TECHNICAL GRADE

Database IDs

• CAS Number: 116-76-7
• PubChem SID: 162094144
• PubChem CID: 5357684

CALCULATED PROPERTIES

• Acid pKa: 16.448421
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 10.289478
• LogD (pH = 7.4): 10.289478
• Log P: 10.289478
• Molar Refractivity: 188.3094 cm^3
• Polarizability: 70.72161 Å^3
• Polar Surface Area: 126.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05207352

MP Biomedicals Rare Chemical collection