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78904-69-5 | 1,1-Dimethyl-5-(2-oxo-2-phenylethyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-ium tetrafluoroboranuide
CAS No: 78904-69-5 Catalog No: AG01EXEQ MDL No:
Product Description
Catalog Number:
AG01EXEQ
Chemical Name:
1,1-Dimethyl-5-(2-oxo-2-phenylethyl)-3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-ium tetrafluoroboranuide
CAS Number:
78904-69-5
Molecular Formula:
C25H25BF4N2O
Molecular Weight:
456.2834
IUPAC Name:
2-(2,2-dimethyl-3,5-diphenyl-4H-pyrazol-2-ium-3-yl)-1-phenylethanone;tetrafluoroborate
InChI:
InChI=1S/C25H25N2O.BF4/c1-27(2)25(22-16-10-5-11-17-22,19-24(28)21-14-8-4-9-15-21)18-23(26-27)20-12-6-3-7-13-20;2-1(3,4)5/h3-17H,18-19H2,1-2H3;/q+1;-1
InChI Key:
IAFBMIAHTWWBTJ-UHFFFAOYSA-N
SMILES:
F[B-](F)(F)F.O=C(c1ccccc1)CC1(CC(=N[N+]1(C)C)c1ccccc1)c1ccccc1
Properties
Complexity:
597
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
456.2g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
456.292g/mol
Monoisotopic Mass:
456.2g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
29.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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