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1005771-04-9 | Pyrene, 1,3-dibromo-7-(1,1-dimethylethyl)-
CAS No: 1005771-04-9 Catalog No: AG0002DQ MDL No:
Product Description
Catalog Number:
AG0002DQ
Chemical Name:
Pyrene, 1,3-dibromo-7-(1,1-dimethylethyl)-
CAS Number:
1005771-04-9
Molecular Formula:
C20H16Br2
Molecular Weight:
416.1490
IUPAC Name:
1,3-dibromo-7-tert-butylpyrene
InChI:
InChI=1S/C20H16Br2/c1-20(2,3)13-8-11-4-6-14-16(21)10-17(22)15-7-5-12(9-13)18(11)19(14)15/h4-10H,1-3H3
InChI Key:
BARYQDOQFLJABV-UHFFFAOYSA-N
SMILES:
Brc1cc(Br)c2c3c1ccc1c3c(cc2)cc(c1)C(C)(C)C
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
415.96g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
416.156g/mol
Monoisotopic Mass:
413.962g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.1
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