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

• ChemBase ID: 109231
• Molecular Formular: C28H13N3O8
• Molecular Mass: 519.41812
• Monoisotopic Mass: 519.07026439
• SMILES: [O-][N+](=O)c1ccc(Nc2c3C(=O)c4ccccc4C(=O)c3c(cc2)[N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)[N+](=O)[O-]
• InChI: InChI=1S/C28H13N3O8/c32-25-13-5-1-3-7-15(13)27(34)23-19(30(36)37)11-9-17(21(23)25)29-18-10-12-20(31(38)39)24-22(18)26(33)14-6-2-4-8-16(14)28(24)35/h1-12,29H
• InChIKey: NCGPNEIWMXIRRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 128-88-1
• PubChem SID: 162095046
• PubChem CID: 5464132

CALCULATED PROPERTIES

• Acid pKa: 12.926166
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 6.4840603
• LogD (pH = 7.4): 6.4840593
• Log P: 6.4840603
• Molar Refractivity: 139.3796 cm^3
• Polarizability: 50.80788 Å^3
• Polar Surface Area: 171.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05210290

MP Biomedicals Rare Chemical collection