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455251-10-2 | 8-Bromo-1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolinium tetrafluoroborate
CAS No: 455251-10-2 Catalog No: AG01F3BC MDL No:
Product Description
Catalog Number:
AG01F3BC
Chemical Name:
8-Bromo-1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolinium tetrafluoroborate
CAS Number:
455251-10-2
Molecular Formula:
C28H25BBrF4N
Molecular Weight:
542.2134
IUPAC Name:
8-bromo-1-(4-methylphenyl)-2,4-diphenyl-5,6,7,8-tetrahydroquinolin-1-ium;tetrafluoroborate
InChI:
InChI=1S/C28H25BrN.BF4/c1-20-15-17-23(18-16-20)30-27(22-11-6-3-7-12-22)19-25(21-9-4-2-5-10-21)24-13-8-14-26(29)28(24)30;2-1(3,4)5/h2-7,9-12,15-19,26H,8,13-14H2,1H3;/q+1;-1
InChI Key:
XDKTYBYRZSMHLD-UHFFFAOYSA-N
SMILES:
F[B-](F)(F)F.Cc1ccc(cc1)[n+]1c(cc(c2c1C(Br)CCC2)c1ccccc1)c1ccccc1
Properties
Complexity:
548
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
541.12g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
542.223g/mol
Monoisotopic Mass:
541.12g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
3.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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