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113402-31-6 | Benzonitrile, 4,4',4''-methylidynetris-
CAS No: 113402-31-6 Catalog No: AG0008GO MDL No:MFCD08460198
Product Description
Catalog Number:
AG0008GO
Chemical Name:
Benzonitrile, 4,4',4''-methylidynetris-
CAS Number:
113402-31-6
Molecular Formula:
C22H13N3
Molecular Weight:
319.3587
MDL Number:
MFCD08460198
IUPAC Name:
4-[bis(4-cyanophenyl)methyl]benzonitrile
InChI:
InChI=1S/C22H13N3/c23-13-16-1-7-19(8-2-16)22(20-9-3-17(14-24)4-10-20)21-11-5-18(15-25)6-12-21/h1-12,22H
InChI Key:
NIJQDIWAJCTWAB-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)C(c1ccc(cc1)C#N)c1ccc(cc1)C#N
UNII:
95R62HNG30
Properties
Complexity:
487
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.111g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
319.367g/mol
Monoisotopic Mass:
319.111g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
71.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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