4-{[4-(dimethylamino)phenyl](2H5)phenyl(2H)methyl}-N,N-dimethylaniline

• ChemBase ID: 157007
• Molecular Formular: C23H26N2
• Molecular Mass: 330.46594
• Monoisotopic Mass: 330.20959884
• SMILES: c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C
• Canonical SMILES: CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1)C
• InChI: InChI=1S/C23H26N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,23H,1-4H3
• InChIKey: WZKXBGJNNCGHIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(dimethylamino)phenyl](^2H₅)phenyl(^2H)methyl}-N,N-dimethylaniline
• IUPAC Traditional name: 4-{[4-(dimethylamino)phenyl](^2H₅)phenyl(^2H)methyl}-N,N-dimethylaniline
• Synonyms: Bis-(4-dimethylaminophenyl)phenyl-d5-methane-d1; Leucomalachite Green-d6; 双-(4-二甲氨基苯基)苯基-d5-甲烷-d1; 隐色孔雀绿-d6

Database IDs

• CAS Number: 1173021-13-0
• MDL Number: MFCD09753325
• PubChem SID: 24860643; 162251144
• PubChem CID: 16212168

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.518484
• LogD (pH = 7.4): 5.6993747
• Log P: 5.7019506
• Molar Refractivity: 109.296 cm^3
• Polarizability: 41.140884 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard
• Linear Formula: C6D5CD[C6H4N(CH3)2]2