11-(4-bromophenyl)-10,12-dihydro-5,10-diazatetraphen-12-one

• ChemBase ID: 183685
• Molecular Formular: C22H13BrN2O
• Molecular Mass: 401.25542
• Monoisotopic Mass: 400.02112505
• SMILES: c12c(nc3c([nH]2)cccc3)c2c(c(=O)c1c1ccc(cc1)Br)cccc2
• Canonical SMILES: Brc1ccc(cc1)c1c(=O)c2ccccc2c2c1[nH]c1ccccc1n2
• InChI: InChI=1S/C22H13BrN2O/c23-14-11-9-13(10-12-14)19-21-20(15-5-1-2-6-16(15)22(19)26)24-17-7-3-4-8-18(17)25-21/h1-12,25H
• InChIKey: LYTFXYAJHISCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(4-bromophenyl)-10,12-dihydro-5,10-diazatetraphen-12-one
• IUPAC Traditional name: 11-(4-bromophenyl)-10H-5,10-diazatetraphen-12-one

Database IDs

• PubChem SID: 164239595
• PubChem CID: 2835198

CALCULATED PROPERTIES

• Acid pKa: 9.437616
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0794935
• LogD (pH = 7.4): 5.0758157
• Log P: 5.079582
• Molar Refractivity: 110.9036 cm^3
• Polarizability: 39.797405 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds