C32H24N12Zn | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ODKI
FormulaC32H24N12Zn
IUPAC InChI Key
PZUAVZADIJQUBL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C32H26N12.Zn/c33-13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34)2-6-18(22)27(38-30)43-32-24-12-16(36)4-8-20(24)28(40-32)44-31-23-11-15(35)3-7-19(23)26(39-31)42-29;/h1-7,9-11H,8,12H2,33-36H3;/q-2;+2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH3]c1ccc2c(c1)[C]1=[N]=c3c4ccc(cc4c4=[N]=[C]5=[N]6[Zn@@]7([N]=1C2=[N]=[C]1=c2cc([NH3])ccc2=[C](=[N]=C6C2=C5CC=C(C2)[NH3])N71)n34)[NH3]
Number of atoms69
Net Charge4
Forcefieldmultiple
Molecule ID569403
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:05:09 (hh:mm:ss)

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