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297162-21-1 | 2-[2-(4-Bromo-phenyl)-2-oxo-ethylsulfanyl]-4,6-diphenyl-nicotinonitrile
CAS No: 297162-21-1 Catalog No: AG01EUPI MDL No:
Product Description
Catalog Number:
AG01EUPI
Chemical Name:
2-[2-(4-Bromo-phenyl)-2-oxo-ethylsulfanyl]-4,6-diphenyl-nicotinonitrile
CAS Number:
297162-21-1
Molecular Formula:
C26H17BrN2OS
Molecular Weight:
485.3950
IUPAC Name:
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4,6-diphenylpyridine-3-carbonitrile
InChI:
InChI=1S/C26H17BrN2OS/c27-21-13-11-20(12-14-21)25(30)17-31-26-23(16-28)22(18-7-3-1-4-8-18)15-24(29-26)19-9-5-2-6-10-19/h1-15H,17H2
InChI Key:
VVASDPAWQWPOIW-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCC(=O)c2ccc(cc2)Br)nc(cc1c1ccccc1)c1ccccc1
Properties
Complexity:
629
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
484.024g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
485.399g/mol
Monoisotopic Mass:
484.024g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
79A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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