1,1'-Dihydroxy-6,6'-dimethyl-2,2'-binaphthalene-5,5',8,8'-tetrone | C22H14O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BPLX
FormulaC22H14O6
IUPAC InChI Key
TXVAHWOABLOYCD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H14O6/c1-9-7-15(23)17-13(19(9)25)5-3-11(21(17)27)12-4-6-14-18(22(12)28)16(24)8-10(2)20(14)26/h3-8,27-28H,1-2H3
IUPAC Name
5-hydroxy-6-(1-hydroxy-6-methyl-5,8-dioxonaphthalen-2-yl)-2-methylnaphthalene-1,4-dione
Common Name1,1'-Dihydroxy-6,6'-dimethyl-2,2'-binaphthalene-5,5',8,8'-tetrone
Canonical SMILES (Daylight)
O=C1C=C(C)C(=O)c2c1c(O)c(cc2)c1ccc2c(c1O)C(=O)C=C(C2=O)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID327380
ChemSpider ID129378
Visibility Public
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Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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) 1000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time21:32:14 (hh:mm:ss)

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