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880643-47-0 | 1,4-Benzenedicarbonitrile, 2,3,5,6-tetrachloro-, compd. with pyrene(1:1)
CAS No: 880643-47-0 Catalog No: AG004KRS MDL No:
Product Description
Catalog Number:
AG004KRS
Chemical Name:
1,4-Benzenedicarbonitrile, 2,3,5,6-tetrachloro-, compd. with pyrene(1:1)
CAS Number:
880643-47-0
Molecular Formula:
C24H10Cl4N2
Molecular Weight:
468.1616
IUPAC Name:
pyrene;2,3,5,6-tetrachlorobenzene-1,4-dicarbonitrile
InChI:
InChI=1S/C16H10.C8Cl4N2/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;9-5-3(1-13)6(10)8(12)4(2-14)7(5)11/h1-10H;
InChI Key:
ZLSPPPGTHWVJBJ-UHFFFAOYSA-N
SMILES:
c1cc2ccc3c4c2c(c1)ccc4ccc3.N#Cc1c(Cl)c(Cl)c(c(c1Cl)Cl)C#N
Properties
Complexity:
483
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
467.957g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
468.158g/mol
Monoisotopic Mass:
465.96g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
47.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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