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Home > Nitro Compounds > 86864-15-5
86864-15-5 | 1-Butanone, 3-(4-nitrophenyl)-1,4-diphenyl-4,4-bis(phenylthio)-
CAS No: 86864-15-5 Catalog No: AG004PJ5 MDL No:
Product Description
Catalog Number:
AG004PJ5
Chemical Name:
1-Butanone, 3-(4-nitrophenyl)-1,4-diphenyl-4,4-bis(phenylthio)-
CAS Number:
86864-15-5
Molecular Formula:
C34H27NO3S2
Molecular Weight:
561.7131
IUPAC Name:
3-(4-nitrophenyl)-1,4-diphenyl-4,4-bis(phenylsulfanyl)butan-1-one
InChI:
InChI=1S/C34H27NO3S2/c36-33(27-13-5-1-6-14-27)25-32(26-21-23-29(24-22-26)35(37)38)34(28-15-7-2-8-16-28,39-30-17-9-3-10-18-30)40-31-19-11-4-12-20-31/h1-24,32H,25H2
InChI Key:
PDKRHWIBLWTGOS-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)CC(C(c1ccccc1)(Sc1ccccc1)Sc1ccccc1)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
764
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
561.143g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
561.714g/mol
Monoisotopic Mass:
561.143g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
114A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
9
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