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116265-98-6 | Benzonitrile, 4-[5-(4-heptylcyclohexyl)-2-pyrimidinyl]-
CAS No: 116265-98-6 Catalog No: AG000C2Z MDL No:
Product Description
Catalog Number:
AG000C2Z
Chemical Name:
Benzonitrile, 4-[5-(4-heptylcyclohexyl)-2-pyrimidinyl]-
CAS Number:
116265-98-6
Molecular Formula:
C24H31N3
Molecular Weight:
361.5230
IUPAC Name:
4-[5-(4-heptylcyclohexyl)pyrimidin-2-yl]benzonitrile
InChI:
InChI=1S/C24H31N3/c1-2-3-4-5-6-7-19-8-12-21(13-9-19)23-17-26-24(27-18-23)22-14-10-20(16-25)11-15-22/h10-11,14-15,17-19,21H,2-9,12-13H2,1H3
InChI Key:
VJMNQADPCKONIA-UHFFFAOYSA-N
SMILES:
CCCCCCCC1CCC(CC1)c1cnc(nc1)c1ccc(cc1)C#N
EC Number:
276-832-5
Properties
Complexity:
444
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
361.252g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
361.533g/mol
Monoisotopic Mass:
361.252g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
49.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
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