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1,3,5-Tri(pyren-1-yl)benzene - Sublimed,>95%(HPLC), high purity , CAS No.349666-25-7
Basic Description
Synonyms
1,3,5-Tri(pyren-1-yl)benzene | 349666-25-7 | 1-[3,5-di(pyren-1-yl)phenyl]pyrene | TPB3 | TPB3 , 1,3,5-Tri-(pyren-1-yl)-benzene | DTXSID60609013 | 1,1,1-(1,3,5-Benzenetriyl)tris[pyrene] | 1,1',1''-(Benzene-1,3,5-triyl)tripyrene
Specifications & Purity
sublimed grade, ≥95%(HPLC)
Grade
sublimed grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Pyrenes
Subclass
Not available
Intermediate Tree Nodes
Not available
Direct Parent
Pyrenes
Alternative Parents
Phenylnaphthalenes Phenanthrenes and derivatives Benzene and substituted derivatives Aromatic hydrocarbons Polycyclic hydrocarbons Unsaturated hydrocarbons
Molecular Framework
Aromatic homopolycyclic compounds
Substituents
Pyrene - Phenylnaphthalene - Phenanthrene - Naphthalene - Monocyclic benzene moiety - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as pyrenes. These are compounds containing a pyrene moiety, which consists four fused benzene rings, resulting in a flat aromatic system.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
1-[3,5-di(pyren-1-yl)phenyl]pyrene
INCHI
InChI=1S/C54H30/c1-4-31-10-13-37-16-22-43(46-25-19-34(7-1)49(31)52(37)46)40-28-41(44-23-17-38-14-11-32-5-2-8-35-20-26-47(44)53(38)50(32)35)30-42(29-40)45-24-18-39-15-12-33-6-3-9-36-21-27-48(45)54(39)51(33)36/h1-30H
InChIKey
HDMYKJVSQIHZLM-UHFFFAOYSA-N
Smiles
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C5=CC(=CC(=C5)C6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
Isomeric SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)C5=CC(=CC(=C5)C6=C7C=CC8=CC=CC9=C8C7=C(C=C9)C=C6)C1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C=C1
PubChem CID
20596763
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
678.800 g/mol
XLogP3
16.100
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
3
Exact Mass
678.235 Da
Monoisotopic Mass
678.235 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
54
Formal Charge
0
Complexity
1190.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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