1,4-bis[(2,4,6-triethylphenyl)amino]-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 109738
• Molecular Formular: C38H42N2O2
• Molecular Mass: 558.75228
• Monoisotopic Mass: 558.32462859
• SMILES: CCc1cc(CC)c(Nc2c3C(=O)c4c(cccc4)C(=O)c3c(Nc3c(CC)cc(CC)cc3CC)cc2)c(CC)c1
• Canonical SMILES: CCc1cc(CC)cc(c1Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1c(CC)cc(cc1CC)CC)CC
• InChI: InChI=1S/C38H42N2O2/c1-7-23-19-25(9-3)35(26(10-4)20-23)39-31-17-18-32(40-36-27(11-5)21-24(8-2)22-28(36)12-6)34-33(31)37(41)29-15-13-14-16-30(29)38(34)42/h13-22,39-40H,7-12H2,1-6H3
• InChIKey: ODDMIDRERDTWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis[(2,4,6-triethylphenyl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-bis[(2,4,6-triethylphenyl)amino]anthracene-9,10-dione
• Synonyms: 1,4-bis(2,4,6-TRIETHYLANILINO)-ANTHRAQUINONE TECHNICAL GRADE

Database IDs

• PubChem SID: 162105756
• PubChem CID: 67007

CALCULATED PROPERTIES

• Acid pKa: 18.812551
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 14.146496
• LogD (pH = 7.4): 14.146498
• Log P: 14.146498
• Molar Refractivity: 175.9766 cm^3
• Polarizability: 66.474075 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05212383

MP Biomedicals Rare Chemical collection