C48H36N8Zn | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CQ7B
FormulaC48H36N8Zn
IUPAC InChI Key
ASSBVLLWZQCPIB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C48H40N8.Zn/c1-47(2,3)29-15-17-31-37(23-29)45-50-39(31)49-41-33-19-25-11-7-8-12-26(25)20-34(33)42(53-41)54-43-35-21-27-13-9-10-14-28(27)22-36(35)44(55-43)56-46-38-24-30(48(4,5)6)16-18-32(38)40(51-45)52-46;/h7-18,23-24H,19-22H2,1-6H3;/q-2;+2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(c1ccc2c(c1)C1=[N]=[C]3=C4Cc5ccccc5CC4=[C]4=[N]=C5[N]6=[C](=[N]=c7n8[Zn@]6([N]1=[C]2=[N]=c8c1cc(ccc71)C(C)(C)C)N34)C1=C5Cc2c(C1)cccc2)(C)C
Number of atoms93
Net Charge0
Forcefieldmultiple
Molecule ID367087
Visibility Public
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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 Time0:14:49 (hh:mm:ss)

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