9-Bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
Basic information
- CAS
6078-47-3- Standard SMILES
CN(C)c1c([N+](=O)[O-])cc(N2C(=O)C3CC=C4C(c5cc(OC(F)(F)F)ccc5O)C5=C(CC4C3C2=O)C(=O)C(Br)=CC5=O)cc1[N+](=O)[O-]- InChIKey
VBHSFVJOXUMKKB-UHFFFAOYSA-N- Molecular formula
- C31H22BrF3N4O10
- Average molar mass
- 747.4 g/mol
- Monoisotopic mass
- 746.04714
Names & identifiers
- Preferred name
- 9-Bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
- IUPAC
- 9-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
Names & synonyms
6078-47-39-bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetroneDTXSID104106769-Bromo-2-[4-(dimethylamino)-3,5-dinitrophenyl]-6-[2-hydroxy-5-(trifluoromethoxy)phenyl]-3a,4,6,11,11a,11b-hexahydro-1H-naphtho[2,3-e]isoindole-1,3,7,10(2H)-tetrone
Database identifiers
- CAS
6078-47-3- PubChem CID
- 5216552
- DTXSID
DTXSID10410676
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 196 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 4
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,580
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