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80561-20-2 | 1-[2-(Acetyloxy)-2-(3-nitrophenyl)-1-phenylethyl]-2,4-diphenylpyridin-1-ium tetrafluoroboranuide
CAS No: 80561-20-2 Catalog No: AG01EXHM MDL No:
Product Description
Catalog Number:
AG01EXHM
Chemical Name:
1-[2-(Acetyloxy)-2-(3-nitrophenyl)-1-phenylethyl]-2,4-diphenylpyridin-1-ium tetrafluoroboranuide
CAS Number:
80561-20-2
Molecular Formula:
C33H27BF4N2O4
Molecular Weight:
602.3831
IUPAC Name:
[2-(2,4-diphenylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)-2-phenylethyl] acetate;tetrafluoroborate
InChI:
InChI=1S/C33H27N2O4.BF4/c1-24(36)39-33(29-18-11-19-30(22-29)35(37)38)32(27-16-9-4-10-17-27)34-21-20-28(25-12-5-2-6-13-25)23-31(34)26-14-7-3-8-15-26;2-1(3,4)5/h2-23,32-33H,1H3;/q+1;-1
InChI Key:
OHKHYXJKYUAHTN-UHFFFAOYSA-N
SMILES:
F[B-](F)(F)F.CC(=O)OC(C([n+]1ccc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
800
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
602.2g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
602.393g/mol
Monoisotopic Mass:
602.2g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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