4-tert-butyl-2,6-bis(4-tert-butylpyridin-2-yl)pyridine

• ChemBase ID: 146194
• Molecular Formular: C27H35N3
• Molecular Mass: 401.5869
• Monoisotopic Mass: 401.28309814
• SMILES: CC(C)(C)c1ccnc(c1)c1cc(cc(n1)c1cc(ccn1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(c1cc(nc(c1)c1nccc(c1)C(C)(C)C)c1nccc(c1)C(C)(C)C)(C)C
• InChI: InChI=1S/C27H35N3/c1-25(2,3)18-10-12-28-21(14-18)23-16-20(27(7,8)9)17-24(30-23)22-15-19(11-13-29-22)26(4,5)6/h10-17H,1-9H3
• InChIKey: QMABMHJGSFUTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2,6-bis(4-tert-butylpyridin-2-yl)pyridine
• IUPAC Traditional name: 4-tert-butyl-2,6-bis(4-tert-butylpyridin-2-yl)pyridine
• Synonyms: 4,4′,4″-Tri-tert-Butyl-2,2′:6′,2″-terpyridine; 4,4′,4″-三叔丁基-2,2′:6′,2″-三联吡啶

Database IDs

• CAS Number: 115091-29-7
• MDL Number: MFCD02093731
• PubChem SID: 162240393; 24874100
• PubChem CID: 4229824

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.785596
• LogD (pH = 7.4): 7.7931523
• Log P: 7.7932496
• Molar Refractivity: 124.3694 cm^3
• Polarizability: 51.623722 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 215-217 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36

Product Information

• Purity: 95%
• Impurities: oligomers of tert-butyl-terpyridine
• Empirical Formula (Hill Notation): C27H35N3

DETAILS

Sigma Aldrich - 520268

Packaging
1, 5 g in glass bottle