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86625-40-3 | 3,5-Pyridinedicarbonitrile, 4-(4-methylphenyl)-2-(methylthio)-6-phenyl-
CAS No: 86625-40-3 Catalog No: AG004P05 MDL No:
Product Description
Catalog Number:
AG004P05
Chemical Name:
3,5-Pyridinedicarbonitrile, 4-(4-methylphenyl)-2-(methylthio)-6-phenyl-
CAS Number:
86625-40-3
Molecular Formula:
C21H15N3S
Molecular Weight:
341.4289
IUPAC Name:
4-(4-methylphenyl)-2-methylsulfanyl-6-phenylpyridine-3,5-dicarbonitrile
InChI:
InChI=1S/C21H15N3S/c1-14-8-10-15(11-9-14)19-17(12-22)20(16-6-4-3-5-7-16)24-21(25-2)18(19)13-23/h3-11H,1-2H3
InChI Key:
BPQMNVOUBRXTGO-UHFFFAOYSA-N
SMILES:
N#Cc1c(nc(c(c1c1ccc(cc1)C)C#N)SC)c1ccccc1
Properties
Complexity:
530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.099g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
341.432g/mol
Monoisotopic Mass:
341.099g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
85.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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