C48H30N8Zn | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5ZCZ
FormulaC48H30N8Zn
IUPAC InChI Key
MVTKSQZCIZYKMP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C48H36N8.Zn/c1-48(2,3)31-16-17-32-39(24-31)47-50-40(32)49-41-33-18-25-10-4-5-11-26(25)19-34(33)42(51-41)52-43-35-20-27-12-6-7-13-28(27)21-36(35)44(53-43)54-45-37-22-29-14-8-9-15-30(29)23-38(37)46(55-45)56-47;/h4-17,24H,18-23H2,1-3H3;/q-2;+2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(c1ccc2c(c1)c1=[N]=[C]3=[N]4[Zn@]56n1c2=[N]=[C]1=[N]5C(=[N]=[C]2=C5C(=[C](=[N]=C4C4=C3Cc3ccccc3C4)N62)Cc2c(C5)cccc2)C2=C1Cc1ccccc1C2)(C)C
Number of atoms87
Net Charge0
Forcefieldmultiple
Molecule ID367089
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 Time0:14:12 (hh:mm:ss)

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