C36H24N8Zn | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NQCX
FormulaC36H24N8Zn
IUPAC InChI Key
KWMNMSLNJKBBLU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C36H24N8.Zn/c1-17-5-9-21-25(13-17)33-37-29(21)42-34-27-15-19(3)7-11-23(27)31(39-34)44-36-28-16-20(4)8-12-24(28)32(40-36)43-35-26-14-18(2)6-10-22(26)30(38-35)41-33;/h5-16H,1-4H3;/q-2;+2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc2c(c1)[C]1=[N]=c3c4ccc(cc4c4=[N]=[C]5=[N]6[Zn@@]7([N]=1C2=[N]=[C]1=c2cc(C)ccc2=[C](=[N]=C6c2c5ccc(c2)C)N71)n34)C
Number of atoms69
Net Charge0
Forcefieldmultiple
Molecule ID367080
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:08:13 (hh:mm:ss)

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