5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione

• ChemBase ID: 129214
• Molecular Formular: C20H12N2O2
• Molecular Mass: 312.32148
• Monoisotopic Mass: 312.08987763
• SMILES: O=c1c2ccccc2[nH]c2cc3c(=O)c4c(cccc4)[nH]c3cc12
• Canonical SMILES: O=c1c2cc3[nH]c4ccccc4c(=O)c3cc2[nH]c2c1cccc2
• InChI: InChI=1S/C20H12N2O2/c23-19-11-5-1-3-7-15(11)21-17-10-14-18(9-13(17)19)22-16-8-4-2-6-12(16)20(14)24/h1-10H,(H,21,23)(H,22,24)
• InChIKey: NRCMAYZCPIVABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7,12,14-tetrahydro-5,12-diazapentacene-7,14-dione
• IUPAC Traditional name: quinacridone
• Synonyms: C.I.: 73900, Pigment Violet 19; Quinacridone

Database IDs

• CAS Number: 1047-16-1
• PubChem SID: 162223511
• PubChem CID: 13976
• Chemspider ID: 13369
• Unique Ingredient Identifier: 11P487375P
• Wikipedia Title: Quinacridone

CALCULATED PROPERTIES

• Acid pKa: 17.134808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.4253116
• LogD (pH = 7.4): 6.425312
• Log P: 6.425312
• Molar Refractivity: 92.0654 cm^3
• Polarizability: 34.444828 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Red powder (nanoparticles)
• Density: 1.47 g/cm3

Product Information

• Classification: Derivatives & analogs of Natural Compounds