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78018-94-7 | 2-tert-Butyl-4-phenyl-1-(pyridin-3-ylmethyl)-5H,6H-benzo[h]quinolin-1-ium tetrafluoroboranuide
CAS No: 78018-94-7 Catalog No: AG01EXDV MDL No:
Product Description
Catalog Number:
AG01EXDV
Chemical Name:
2-tert-Butyl-4-phenyl-1-(pyridin-3-ylmethyl)-5H,6H-benzo[h]quinolin-1-ium tetrafluoroboranuide
CAS Number:
78018-94-7
Molecular Formula:
C29H29BF4N2
Molecular Weight:
492.3586
IUPAC Name:
2-tert-butyl-4-phenyl-1-(pyridin-3-ylmethyl)-5,6-dihydrobenzo[h]quinolin-1-ium;tetrafluoroborate
InChI:
InChI=1S/C29H29N2.BF4/c1-29(2,3)27-18-26(22-11-5-4-6-12-22)25-16-15-23-13-7-8-14-24(23)28(25)31(27)20-21-10-9-17-30-19-21;2-1(3,4)5/h4-14,17-19H,15-16,20H2,1-3H3;/q+1;-1
InChI Key:
RGKDPQPCKXRRPS-UHFFFAOYSA-N
SMILES:
CC(c1cc(c2ccccc2)c2c([n+]1Cc1cccnc1)c1ccccc1CC2)(C)C.F[B-](F)(F)F
Properties
Complexity:
593
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
492.236g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
492.369g/mol
Monoisotopic Mass:
492.236g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
16.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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