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337499-16-8 | 4-(3,4-Dimethoxy-phenyl)-2-(2-oxo-2-phenothiazin-10-yl-ethylsulfanyl)-6-phenyl-nicotinonitrile
CAS No: 337499-16-8 Catalog No: AG01F2WZ MDL No:
Product Description
Catalog Number:
AG01F2WZ
Chemical Name:
4-(3,4-Dimethoxy-phenyl)-2-(2-oxo-2-phenothiazin-10-yl-ethylsulfanyl)-6-phenyl-nicotinonitrile
CAS Number:
337499-16-8
Molecular Formula:
C34H25N3O3S2
Molecular Weight:
587.7106
IUPAC Name:
4-(3,4-dimethoxyphenyl)-2-(2-oxo-2-phenothiazin-10-ylethyl)sulfanyl-6-phenylpyridine-3-carbonitrile
InChI:
InChI=1S/C34H25N3O3S2/c1-39-29-17-16-23(18-30(29)40-2)24-19-26(22-10-4-3-5-11-22)36-34(25(24)20-35)41-21-33(38)37-27-12-6-8-14-31(27)42-32-15-9-7-13-28(32)37/h3-19H,21H2,1-2H3
InChI Key:
STJQBUMTNOPJHA-UHFFFAOYSA-N
SMILES:
N#Cc1c(SCC(=O)N2c3ccccc3Sc3c2cccc3)nc(cc1c1ccc(c(c1)OC)OC)c1ccccc1
Properties
Complexity:
932
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
587.134g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
587.712g/mol
Monoisotopic Mass:
587.134g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.4
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