C48H42N8Zn | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4DRS
FormulaC48H42N8Zn
IUPAC InChI Key
XELDGBUXWJOKDL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C48H44N8.Zn/c1-46(2,3)27-14-17-30-35(22-27)43-50-38(30)49-41-33-20-25-12-10-11-13-26(25)21-34(33)42(55-41)56-45-37-24-29(48(7,8)9)16-19-32(37)40(54-45)53-44-36-23-28(47(4,5)6)15-18-31(36)39(51-43)52-44;/h10-19,22-24H,20-21H2,1-9H3;/q-2;+2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(c1ccc2c(c1)C1=[N]=[C]3=c4ccc(cc4=[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)(C)C)(C)C
Number of atoms99
Net Charge0
Forcefieldmultiple
Molecule ID367085
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 Time0:14:12 (hh:mm:ss)

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