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Home > Nitro Compounds > 444152-08-3
444152-08-3 | 2-[2-(4-Nitro-phenyl)-2-oxo-ethylsulfanyl]-4-phenyl-6-p-tolyl-nicotinonitrile
CAS No: 444152-08-3 Catalog No: AG01EVZR MDL No:
Product Description
Catalog Number:
AG01EVZR
Chemical Name:
2-[2-(4-Nitro-phenyl)-2-oxo-ethylsulfanyl]-4-phenyl-6-p-tolyl-nicotinonitrile
CAS Number:
444152-08-3
Molecular Formula:
C27H19N3O3S
Molecular Weight:
465.5231
IUPAC Name:
6-(4-methylphenyl)-2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-4-phenylpyridine-3-carbonitrile
InChI:
InChI=1S/C27H19N3O3S/c1-18-7-9-20(10-8-18)25-15-23(19-5-3-2-4-6-19)24(16-28)27(29-25)34-17-26(31)21-11-13-22(14-12-21)30(32)33/h2-15H,17H2,1H3
InChI Key:
HBRWWFZTXZMPCY-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCC(=O)c2ccc(cc2)[N+](=O)[O-])nc(cc1c1ccccc1)c1ccc(cc1)C
Properties
Complexity:
740
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
465.115g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
465.527g/mol
Monoisotopic Mass:
465.115g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
125A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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