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Home > Nitro Compounds > 332114-68-8
332114-68-8 | 4,6-Bis-(4-methoxy-phenyl)-2-(4-nitro-benzylsulfanyl)-nicotinonitrile
CAS No: 332114-68-8 Catalog No: AG01F559 MDL No:
Product Description
Catalog Number:
AG01F559
Chemical Name:
4,6-Bis-(4-methoxy-phenyl)-2-(4-nitro-benzylsulfanyl)-nicotinonitrile
CAS Number:
332114-68-8
Molecular Formula:
C27H21N3O4S
Molecular Weight:
483.5383
IUPAC Name:
4,6-bis(4-methoxyphenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
InChI:
InChI=1S/C27H21N3O4S/c1-33-22-11-5-19(6-12-22)24-15-26(20-7-13-23(34-2)14-8-20)29-27(25(24)16-28)35-17-18-3-9-21(10-4-18)30(31)32/h3-15H,17H2,1-2H3
InChI Key:
VULWMLQMCPGSBL-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1nc(SCc2ccc(cc2)[N+](=O)[O-])c(c(c1)c1ccc(cc1)OC)C#N
Properties
Complexity:
716
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
483.125g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
483.542g/mol
Monoisotopic Mass:
483.125g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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