Zincphthalocyanine-29,30-diide | C32H16N8Zn | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UBDZ
FormulaC32H16N8Zn
IUPAC InChI Key
PODBBOVVOGJETB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C32H16N8.Zn/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25;/h1-16H;/q-2;+2
IUPAC Name
Common NameZincphthalocyanine-29,30-diide
Canonical SMILES (Daylight)
c1ccc2c(c1)[C]1=[N]=c3c4ccccc4c4=[N]=[C]5=[N]6[Zn@]7([N]=1C2=[N]=[C]1=c2ccccc2=[C](=[N]=C6c2c5cccc2)N71)n34
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID364602
ChemSpider ID102874
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 Time0:08:39 (hh:mm:ss)

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