3,3′-[5′-[3-(3-Pyridinyl)phenyl][1,1′:3′,1”-terphenyl]-3,3”-diyl]bispyridine CAS#: 921205-03-0; ChemWhat Code: 17839

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name3,3′-[5′-[3-(3-Pyridinyl)phenyl][1,1′:3′,1”-terphenyl]-3,3”-diyl]bispyridine
IUPAC Name3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
Molecular StructureStructure of 3,3'-[5'-[3-(3-Pyridinyl)phenyl][1,1'3',1''-terphenyl]-3,3''-diyl]bispyridine CAS# 921205-03-0
CAS Registry Number 921205-03-0
EINECS NumberNo data available
MDL NumberMFCD16621131
Beilstein Registry NumberNo data available
Synonyms1,3,5-tri(m-pyrid-3-yl-phenyl)benzeneTmPyPB
Molecular FormulaC39H27N3
Molecular Weight537.652
InChIInChI=1S/C39H27N3/c1-7-28(34-13-4-16-40-25-34)19-31(10-1)37-22-38(32-11-2-8-29(20-32)35-14-5-17-41-26-35)24-39(23-37)33-12-3-9-30(21-33)36-15-6-18-42-27-36/h1-27H
InChI KeyCINYXYWQPZSTOT-UHFFFAOYSA-N
Canonical SMILESc1cc(cc(c1)c2cc(cc(c2)c3cccc(c3)c4cccnc4)c5cccc(c5)c6cccnc6)c7cccnc7
Patent Information
Patent IDTitlePublication Date
JP2017/222623COMPOUND AND ORGANIC LIGHT-EMITTING ELEMENT2017

Physical Data

AppearanceWhite to light yellow powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)
Chemical shifts, Spectrum1H
3,3′-[5′-[3-(3-Pyridinyl)phenyl][1,1′:3′,1”-terphenyl]-3,3”-diyl]bispyridine CAS#: 921205-03-0 NMRHNMR of 3,3'-[5'-[3-(3-Pyridinyl)phenyl][1,1'3',1''-terphenyl]-3,3''-diyl]bispyridine CAS# 921205-03-0
Description (Mass Spectrometry)
electrospray ionisation (ESI), spectrum
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nm
dichloromethane254
Spectrumfilm254
Spectrummethanol253
Description (Luminescence Spectroscopy)
Luminescence maximum(a)
Description (Fluorescence Spectroscopy)
Spectrum, Maxima
Spectrum

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 3,3'-[5'-[3-(3-Pyridinyl)phenyl][1,1'3',1''-terphenyl]-3,3''-diyl]bispyridine CAS# 921205-03-0
Route of Synthesis (ROS) of 3,3′-[5′-[3-(3-Pyridinyl)phenyl][1,1’3′,1”-terphenyl]-3,3”-diyl]bispyridine CAS# 921205-03-0
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; water; toluene at 80℃; for 24h; Concentration; Inert atmosphere;83%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationClass 6.1; Packaging Group: II; UN Number: 2671
Under the room temperature and away from light
HS Code290621
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD 45/kg
Druglikeness
Lipinski rules component
Molecular Weight537.663
logP9.906
HBA3
HBD0
Matching Lipinski Rules2
Veber rules component
Polar Surface Area (PSA)38.67
Rotatable Bond (RotB)6
Matching Veber Rules2
Use Pattern
3,3′-[5′-[3-(3-Pyridinyl)phenyl][1,1′:3′,1”-terphenyl]-3,3”-diyl]bispyridine CAS#: 921205-03-0 is a scintillation material
3,3′-[5′-[3-(3-Pyridinyl)phenyl][1,1′:3′,1”-terphenyl]-3,3”-diyl]bispyridine CAS#: 921205-03-0 can emit fluorescent pulses due to the excitation of rays or high-energy particles
3,3′-[5′-[3-(3-Pyridinyl)phenyl][1,1′:3′,1”-terphenyl]-3,3”-diyl]bispyridine CAS#: 921205-03-0 can be converted into optical signals, so that the scintillation material can be used to identify rays or high-energy particles.
Engineering
phosphorescent organic electroluminescent device

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