C40H20N8Zn | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6LFZ
FormulaC40H20N8Zn
IUPAC InChI Key
NZDSZTSOQZBNQG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C40H24N8.Zn/c1-2-10-22-18-30-29(17-21(22)9-1)37-43-33-25-13-5-6-14-26(25)35(41-33)45-39-31-19-23-11-3-4-12-24(23)20-32(31)40(48-39)46-36-28-16-8-7-15-27(28)34(42-36)44-38(30)47-37;/h1-16H,17-20H2;/q-2;+2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc2c(c1)CC1=C(C2)C2=[N]=[C]3=c4ccccc4=[C]4=[N]=C5[N]6=[C](=[N]=c7n8c(=[N]=[C]1=[N]2[Zn@@]68N34)c1ccccc71)C1=C5Cc2c(C1)cccc2
Number of atoms69
Net Charge0
Forcefieldmultiple
Molecule ID367092
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:

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 Time0:12:34 (hh:mm:ss)

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