2,3,4,4',5-PCB | C12H5Cl5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)K2E0
FormulaC12H5Cl5
IUPAC InChI Key
SXZSFWHOSHAKMN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H5Cl5/c13-7-3-1-6(2-4-7)8-5-9(14)11(16)12(17)10(8)15/h1-5H
IUPAC Name
1,2,3,4-tetrachloro-5-(4-chlorophenyl)benzene
Common Name2,3,4,4',5-PCB
Canonical SMILES (Daylight)
Clc1ccc(cc1)c1cc(Cl)c(c(c1Cl)Cl)Cl
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID1401948
ChemSpider ID47913
ChEMBL ID 273442
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 Time1:54:02 (hh:mm:ss)

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