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85955-77-7 | (2s,3s,10br)-10b-bromo-1,2,3,10b-tetrahydrofluoranthene-2,3-diyl dibenzoate
CAS No: 85955-77-7 Catalog No: AG004MJR MDL No:
Product Description
Catalog Number:
AG004MJR
Chemical Name:
(2s,3s,10br)-10b-bromo-1,2,3,10b-tetrahydrofluoranthene-2,3-diyl dibenzoate
CAS Number:
85955-77-7
Molecular Formula:
C30H21BrO4
Molecular Weight:
525.3893
IUPAC Name:
[(2S,3S,10bR)-3-benzoyloxy-10b-bromo-2,3-dihydro-1H-fluoranthen-2-yl] benzoate
InChI:
InChI=1S/C30H21BrO4/c31-30-18-25(34-28(32)19-10-3-1-4-11-19)27(35-29(33)20-12-5-2-6-13-20)23-16-9-15-22(26(23)30)21-14-7-8-17-24(21)30/h1-17,25,27H,18H2/t25-,27-,30+/m0/s1
InChI Key:
CFBUKFHQPDFQTA-OGXMWTIWSA-N
SMILES:
O=C(c1ccccc1)O[C@H]1C[C@]2(Br)c3c([C@@H]1OC(=O)c1ccccc1)cccc3c1c2cccc1
Properties
Complexity:
787
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
524.062g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
525.398g/mol
Monoisotopic Mass:
524.062g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.8
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