2,4-Dibromo-6-(2,4-dibromophenoxy)phenol | C12H6Br4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R8YB
FormulaC12H6Br4O2
IUPAC InChI Key
QEPYTQFGTBSZQY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H6Br4O2/c13-6-1-2-10(8(15)3-6)18-11-5-7(14)4-9(16)12(11)17/h1-5,17H
IUPAC Name
2,4-dibromo-6-(2,4-dibromophenoxy)phenol
Common Name2,4-Dibromo-6-(2,4-dibromophenoxy)phenol
Canonical SMILES (Daylight)
Brc1ccc(c(c1)Br)Oc1cc(Br)cc(c1O)Br
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID66841
ChemSpider ID4403
ChEMBL ID 254576
Visibility Public
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1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time9 days, 12:35:29 (hh:mm:ss)

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