4-{4-[2,6-bis(pyridin-2-yl)pyridin-4-yl]phenyl}-2,6-bis(pyridin-2-yl)pyridine

• ChemBase ID: 151332
• Molecular Formular: C36H24N6
• Molecular Mass: 540.61596
• Monoisotopic Mass: 540.2062448
• SMILES: c1ccnc(c1)c1cc(cc(n1)c1ccccn1)c1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
• Canonical SMILES: c1ccc(nc1)c1cc(cc(n1)c1ccccn1)c1ccc(cc1)c1cc(nc(c1)c1ccccn1)c1ccccn1
• InChI: InChI=1S/C36H24N6/c1-5-17-37-29(9-1)33-21-27(22-34(41-33)30-10-2-6-18-38-30)25-13-15-26(16-14-25)28-23-35(31-11-3-7-19-39-31)42-36(24-28)32-12-4-8-20-40-32/h1-24H
• InChIKey: NXMHYAQTBVTLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[2,6-bis(pyridin-2-yl)pyridin-4-yl]phenyl}-2,6-bis(pyridin-2-yl)pyridine
• IUPAC Traditional name: 4-{4-[2,6-bis(pyridin-2-yl)pyridin-4-yl]phenyl}-2,6-bis(pyridin-2-yl)pyridine
• Synonyms: 4′,4′′′′-(1,4-Phenylene)bis(2,2′:6′,2′′-terpyridine); 4′,4′′′′-(1,4-亚苯基)二(2,2′:6′,2′′-三联吡啶)

Database IDs

• CAS Number: 146406-75-9
• MDL Number: MFCD02093699
• PubChem SID: 24873905; 162245487
• PubChem CID: 5103711

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 7.6328015
• LogD (pH = 7.4): 7.6373086
• Log P: 7.637366
• Molar Refractivity: 160.9578 cm^3
• Polarizability: 71.3053 Å^3
• Polar Surface Area: 77.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 340 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 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
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C36H24N6

DETAILS

Sigma Aldrich - 516902

Packaging
500 mg in glass bottle