2,3-Di(4-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile | C18H11N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8FKV
FormulaC18H11N5
IUPAC InChI Key
JJZTYTJSBUXLBT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H14N5/c19-11-14-1-2-15-18(22-14)16(12-3-7-20-8-4-12)17(23-15)13-5-9-21-10-6-13/h2-3,5,7-10,23H,1,4,6H2
IUPAC Name
Common Name2,3-Di(4-pyridinyl)-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile
Canonical SMILES (Daylight)
N#C[C]1=CC=c2c(=[N]=1)c(C1=CC=[N]=[CH]=C1)c([nH]2)C1=CC=[N]=[CH]=C1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274711
ChemSpider ID24705751
ChEMBL ID 493518
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
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Data

Current Processing StateCompleted
Total Processing Time1 day, 10:17:04 (hh:mm:ss)

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