4-(4-methylphenyl)-2,6-bis(4-methylpyridin-2-yl)pyridine

• ChemBase ID: 137075
• Molecular Formular: C24H21N3
• Molecular Mass: 351.44364
• Monoisotopic Mass: 351.17354769
• SMILES: Cc1ccc(cc1)c1cc(nc(c1)c1cc(ccn1)C)c1cc(ccn1)C
• Canonical SMILES: Cc1ccc(cc1)c1cc(nc(c1)c1nccc(c1)C)c1nccc(c1)C
• InChI: InChI=1S/C24H21N3/c1-16-4-6-19(7-5-16)20-14-23(21-12-17(2)8-10-25-21)27-24(15-20)22-13-18(3)9-11-26-22/h4-15H,1-3H3
• InChIKey: ZHGGNXSLISSRCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methylphenyl)-2,6-bis(4-methylpyridin-2-yl)pyridine
• IUPAC Traditional name: 4-(4-methylphenyl)-2,6-bis(4-methylpyridin-2-yl)pyridine
• Synonyms: 4,4′′-Dimethyl-4′-(4-methylphenyl)-2,2′:6′,2′′-terpyridine; 4,4′′-二甲基-4′-(4-甲基苯基)-2,2′:6′,2′′-三联吡啶

Database IDs

• CAS Number: 302912-20-5
• MDL Number: MFCD01863612
• PubChem SID: 162231340
• PubChem CID: 4447359

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.3320327
• LogD (pH = 7.4): 6.3453984
• Log P: 6.34557
• Molar Refractivity: 108.6315 cm^3
• Polarizability: 46.12646 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 244-247 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C24H21N3