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61614-41-3 | 4-[(4-heptylphenyl)ethynyl]benzonitrile
CAS No: 61614-41-3 Catalog No: AG0038LE MDL No:
Product Description
Catalog Number:
AG0038LE
Chemical Name:
4-[(4-heptylphenyl)ethynyl]benzonitrile
CAS Number:
61614-41-3
Molecular Formula:
C22H23N
Molecular Weight:
301.4247
IUPAC Name:
4-[2-(4-heptylphenyl)ethynyl]benzonitrile
InChI:
InChI=1S/C22H23N/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)12-13-21-14-16-22(18-23)17-15-21/h8-11,14-17H,2-7H2,1H3
InChI Key:
DYAFBVGHNHETCF-UHFFFAOYSA-N
SMILES:
CCCCCCCc1ccc(cc1)C#Cc1ccc(cc1)C#N
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.183g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
301.433g/mol
Monoisotopic Mass:
301.183g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2
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