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77198-49-3 | [1,1':3',1''-Terphenyl]-4',6'-dicarbonitrile, 5'-amino-4-bromo-4''-methyl-
CAS No: 77198-49-3 Catalog No: AG00557G MDL No:
Product Description
Catalog Number:
AG00557G
Chemical Name:
[1,1':3',1''-Terphenyl]-4',6'-dicarbonitrile, 5'-amino-4-bromo-4''-methyl-
CAS Number:
77198-49-3
Molecular Formula:
C21H14BrN3
Molecular Weight:
388.2600
IUPAC Name:
2-amino-4-(4-bromophenyl)-6-(4-methylphenyl)benzene-1,3-dicarbonitrile
InChI:
InChI=1S/C21H14BrN3/c1-13-2-4-14(5-3-13)17-10-18(15-6-8-16(22)9-7-15)20(12-24)21(25)19(17)11-23/h2-10H,25H2,1H3
InChI Key:
DBOYTGXNGZOTSJ-UHFFFAOYSA-N
SMILES:
N#Cc1c(cc(c(c1N)C#N)c1ccc(cc1)Br)c1ccc(cc1)C
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
387.037g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
388.268g/mol
Monoisotopic Mass:
387.037g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
73.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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