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78018-92-5 | 2-(1,1-Dimethylethyl)-5,6-dihydro-4-phenyl-naphtho[1,2-b]pyrylium trifluoromethanesulfonate
CAS No: 78018-92-5 Catalog No: AG01EXDU MDL No:MFCD00960119
Product Description
Catalog Number:
AG01EXDU
Chemical Name:
2-(1,1-Dimethylethyl)-5,6-dihydro-4-phenyl-naphtho[1,2-b]pyrylium trifluoromethanesulfonate
CAS Number:
78018-92-5
Molecular Formula:
C24H23F3O4S
Molecular Weight:
464.4972
MDL Number:
MFCD00960119
IUPAC Name:
2-tert-butyl-4-phenyl-5,6-dihydrobenzo[h]chromen-1-ium;trifluoromethanesulfonate
InChI:
InChI=1S/C23H23O.CHF3O3S/c1-23(2,3)21-15-20(16-9-5-4-6-10-16)19-14-13-17-11-7-8-12-18(17)22(19)24-21;2-1(3,4)8(5,6)7/h4-12,15H,13-14H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChI Key:
OHGCHFALZCLEMH-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)C(F)(F)F.CC(c1cc(c2ccccc2)c2c([o+]1)c1ccccc1CC2)(C)C
Properties
Complexity:
561
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
464.127g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
464.499g/mol
Monoisotopic Mass:
464.127g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
66.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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