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184706-86-3 | 1-Isoquinolinecarbonitrile, 2-benzoyl-1,2-dihydro-4-phenyl-
CAS No: 184706-86-3 Catalog No: AG007S0D MDL No:
Product Description
Catalog Number:
AG007S0D
Chemical Name:
1-Isoquinolinecarbonitrile, 2-benzoyl-1,2-dihydro-4-phenyl-
CAS Number:
184706-86-3
Molecular Formula:
C23H16N2O
Molecular Weight:
336.3859
IUPAC Name:
2-benzoyl-4-phenyl-1H-isoquinoline-1-carbonitrile
InChI:
InChI=1S/C23H16N2O/c24-15-22-20-14-8-7-13-19(20)21(17-9-3-1-4-10-17)16-25(22)23(26)18-11-5-2-6-12-18/h1-14,16,22H
InChI Key:
JDCMJKDBMLLNSH-UHFFFAOYSA-N
SMILES:
N#CC1N(C=C(c2c1cccc2)c1ccccc1)C(=O)c1ccccc1
Properties
Complexity:
589
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
336.126g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
336.394g/mol
Monoisotopic Mass:
336.126g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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