2-methyl-4-{[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}aniline

• ChemBase ID: 107229
• Molecular Formular: C32H27N3
• Molecular Mass: 453.57688
• Monoisotopic Mass: 453.22049788
• SMILES: Cc1c(N)ccc(c1)/C(=C\1/C=C/C(=N/c2ccccc2)/C=C1)/c1ccc(Nc2ccccc2)cc1
• Canonical SMILES: Cc1cc(ccc1N)/C(=C\1/C=C/C(=N/c2ccccc2)/C=C1)/c1ccc(cc1)Nc1ccccc1
• InChI: InChI=1S/C32H27N3/c1-23-22-26(16-21-31(23)33)32(24-12-17-29(18-13-24)34-27-8-4-2-5-9-27)25-14-19-30(20-15-25)35-28-10-6-3-7-11-28/h2-22,34H,33H2,1H3/b32-25-,35-30-
• InChIKey: LBLFVSANTXZPEX-PBDNEODZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}aniline
• IUPAC Traditional name: 2-methyl-4-{[4-(phenylamino)phenyl][4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}aniline
• Synonyms: MARINE BLUE; ANILINE BLUE, WATER SOLUBLE

Database IDs

• CAS Number: 28631-66-5
• EC Number: 249-113-9
• PubChem SID: 162093699
• PubChem CID: 407402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.925996
• LogD (pH = 7.4): 6.977595
• Log P: 7.745732
• Molar Refractivity: 161.0547 cm^3
• Polarizability: 55.526363 Å^3
• Polar Surface Area: 50.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• RTECS: DB4958000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22-40
• Safety Statements: S:26-28-45-36/37/39

DETAILS

MP Biomedicals - 05202992

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05210986

MP Biomedicals Rare Chemical collection