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86625-35-6 | 3,5-Pyridinedicarbonitrile, 2,2'-dithiobis[4-(4-methylphenyl)-6-phenyl-
CAS No: 86625-35-6 Catalog No: AG004L03 MDL No:
Product Description
Catalog Number:
AG004L03
Chemical Name:
3,5-Pyridinedicarbonitrile, 2,2'-dithiobis[4-(4-methylphenyl)-6-phenyl-
CAS Number:
86625-35-6
Molecular Formula:
C40H24N6S2
Molecular Weight:
652.7888
IUPAC Name:
2-[[3,5-dicyano-4-(4-methylphenyl)-6-phenylpyridin-2-yl]disulfanyl]-4-(4-methylphenyl)-6-phenylpyridine-3,5-dicarbonitrile
InChI:
InChI=1S/C40H24N6S2/c1-25-13-17-27(18-14-25)35-31(21-41)37(29-9-5-3-6-10-29)45-39(33(35)23-43)47-48-40-34(24-44)36(28-19-15-26(2)16-20-28)32(22-42)38(46-40)30-11-7-4-8-12-30/h3-20H,1-2H3
InChI Key:
ICMIPXXOKOQKHQ-UHFFFAOYSA-N
SMILES:
N#Cc1c(SSc2nc(c3ccccc3)c(c(c2C#N)c2ccc(cc2)C)C#N)nc(c(c1c1ccc(cc1)C)C#N)c1ccccc1
Properties
Complexity:
1160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
652.15g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
652.794g/mol
Monoisotopic Mass:
652.15g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.7
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