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847923-25-5 | Benzonitrile, 4,4',4''-(2,6,10-triphenylenetriyl)tris-
CAS No: 847923-25-5 Catalog No: AG004XFX MDL No:
Product Description
Catalog Number:
AG004XFX
Chemical Name:
Benzonitrile, 4,4',4''-(2,6,10-triphenylenetriyl)tris-
CAS Number:
847923-25-5
Molecular Formula:
C39H21N3
Molecular Weight:
531.6041
IUPAC Name:
4-[6,10-bis(4-cyanophenyl)triphenylen-2-yl]benzonitrile
InChI:
InChI=1S/C39H21N3/c40-22-25-1-7-28(8-2-25)31-13-16-34-37(19-31)35-17-14-32(29-9-3-26(23-41)4-10-29)21-39(35)36-18-15-33(20-38(34)36)30-11-5-27(24-42)6-12-30/h1-21H
InChI Key:
IGJBFSOQPWZMMG-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)c1ccc2c(c1)c1ccc(cc1c1c2cc(cc1)c1ccc(cc1)C#N)c1ccc(cc1)C#N
Properties
Complexity:
931
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
531.174g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
531.618g/mol
Monoisotopic Mass:
531.174g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.7
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