4-{bis[4-(dimethylamino)phenyl]phosphoroso}-N,N-dimethylaniline

• ChemBase ID: 83002
• Molecular Formular: C24H30N3OP
• Molecular Mass: 407.488261
• Monoisotopic Mass: 407.21264923
• SMILES: P(=O)(c1ccc(cc1)N(C)C)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)P(=O)(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C24H30N3OP/c1-25(2)19-7-13-22(14-8-19)29(28,23-15-9-20(10-16-23)26(3)4)24-17-11-21(12-18-24)27(5)6/h7-18H,1-6H3
• InChIKey: WJWYOXIYLBXRKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{bis[4-(dimethylamino)phenyl]phosphoroso}-N,N-dimethylaniline
• IUPAC Traditional name: 4-{bis[4-(dimethylamino)phenyl]phosphoroso}-N,N-dimethylaniline
• Synonyms: N1,N1-dimethyl-4-{di[4-(dimethylamino)phenyl]phosphoryl}aniline

Database IDs

• MDL Number: MFCD00025649
• PubChem SID: 162070121
• PubChem CID: 427979

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.5388427
• LogD (pH = 7.4): 5.5482793
• Log P: 5.5484
• Molar Refractivity: 126.3516 cm^3
• Polarizability: 47.401886 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false