2,2'-{Methylenebis[(6-hydroxy-3,1-phenylene)nitrilo(E)methylylidene]bis(4-chlorophenol) | C27H20Cl2N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1YGX
FormulaC27H20Cl2N2O4
IUPAC InChI Key
JARHIGUMUXQXQK-WCZMLVOGSA-N
IUPAC InChI
InChI=1S/C27H20Cl2N2O4/c28-20-3-7-24(32)18(12-20)14-30-22-10-16(1-5-26(22)34)9-17-2-6-27(35)23(11-17)31-15-19-13-21(29)4-8-25(19)33/h1-8,10-15,32-35H,9H2/b30-14+,31-15+
IUPAC Name
Common Name2,2'-{Methylenebis[(6-hydroxy-3,1-phenylene)nitrilo(E)methylylidene]bis(4-chlorophenol)
Canonical SMILES (Daylight)
Oc1c(cc(cc1)Cc1cc(/N=C/c2c(O)ccc(c2)Cl)c(O)cc1)/N=C/c1c(O)ccc(Cl)c1
Number of atoms55
Net Charge0
Forcefieldmultiple
Molecule ID304009
ChemSpider ID22938899
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 Time0:02:39 (hh:mm:ss)

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