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743435-77-0 | Benzothiazole, 2-[4-(4,5-dihydro-3,5-diphenyl-1H-pyrazol-1-yl)phenyl]-
CAS No: 743435-77-0 Catalog No: AG005Y1X MDL No:
Product Description
Catalog Number:
AG005Y1X
Chemical Name:
Benzothiazole, 2-[4-(4,5-dihydro-3,5-diphenyl-1H-pyrazol-1-yl)phenyl]-
CAS Number:
743435-77-0
Molecular Formula:
C28H21N3S
Molecular Weight:
431.5514
IUPAC Name:
2-[4-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)phenyl]-1,3-benzothiazole
InChI:
InChI=1S/C28H21N3S/c1-3-9-20(10-4-1)25-19-26(21-11-5-2-6-12-21)31(30-25)23-17-15-22(16-18-23)28-29-24-13-7-8-14-27(24)32-28/h1-18,26H,19H2
InChI Key:
WBARCSAQPDYERB-UHFFFAOYSA-N
SMILES:
c1ccc(cc1)C1CC(=NN1c1ccc(cc1)c1nc2c(s1)cccc2)c1ccccc1
Properties
Complexity:
645
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
431.146g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
431.557g/mol
Monoisotopic Mass:
431.146g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
56.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
7.1
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