C60H32N8Zn | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)54AI
FormulaC60H32N8Zn
IUPAC InChI Key
MTBXFMNKMIVLAW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C60H40N8.Zn/c1-3-15-33(16-4-1)49-41-25-13-14-26-42(41)50(34-17-5-2-6-18-34)52-51(49)59-66-57-47-31-39-23-11-9-21-37(39)29-45(47)55(64-57)62-53-43-27-35-19-7-8-20-36(35)28-44(43)54(61-53)63-56-46-30-38-22-10-12-24-40(38)32-48(46)58(65-56)67-60(52)68-59;/h1-26,49-50H,27-32H2;/q-2;+2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)[C@@H]1c2ccccc2[C@@H](C2=C1[C]1=[N]=c3c4Cc5ccccc5Cc4c4=[N]=[C]5=[N]6[Zn@@]7([N]=1C2=[N]=[C]1=C2Cc8ccccc8CC2=[C](=[N]=C6C2=C5Cc5c(C2)cccc5)N71)n34)c1ccccc1
Number of atoms101
Net Charge0
Forcefieldmultiple
Molecule ID367079
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time0:18:09 (hh:mm:ss)

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