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101685-32-9 | [1,1':3',1''-Terphenyl]-2',4'-dicarbonitrile, 5'-amino-6'-benzoyl-
CAS No: 101685-32-9 Catalog No: AG00057R MDL No:
Product Description
Catalog Number:
AG00057R
Chemical Name:
[1,1':3',1''-Terphenyl]-2',4'-dicarbonitrile, 5'-amino-6'-benzoyl-
CAS Number:
101685-32-9
Molecular Formula:
C27H17N3O
Molecular Weight:
399.4434
IUPAC Name:
4-amino-5-benzoyl-2,6-diphenylbenzene-1,3-dicarbonitrile
InChI:
InChI=1S/C27H17N3O/c28-16-21-23(18-10-4-1-5-11-18)22(17-29)26(30)25(24(21)19-12-6-2-7-13-19)27(31)20-14-8-3-9-15-20/h1-15H,30H2
InChI Key:
AKMYOWZHMMPICH-UHFFFAOYSA-N
SMILES:
N#Cc1c(N)c(C(=O)c2ccccc2)c(c(c1c1ccccc1)C#N)c1ccccc1
Properties
Complexity:
711
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
399.137g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
399.453g/mol
Monoisotopic Mass:
399.137g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
90.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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