C44H28N6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7IRS
FormulaC44H28N6
IUPAC InChI Key
UALJBVYOIBXPFJ-YKAUAUFGSA-N
IUPAC InChI
InChI=1S/C44H36N6/c1-49-25-21-31(22-26-49)43-37-17-15-35(46-37)41(29-9-5-3-6-10-29)33-13-14-34(45-33)42(30-11-7-4-8-12-30)36-16-18-38(47-36)44(40-20-19-39(43)48-40)32-23-27-50(2)28-24-32/h3-28,31-32,45,48H,1-2H3/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40?
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1C=C[C@H](C=C1)/C/1=c2/cc/c(=C([C@@H]3C=CN(C=C3)C)/C3=[N]/[C](=C(c4[nH]c(/C(=[C]/5[N]=C1C=C5)/c1ccccc1)cc4)/c1ccccc1)/C=C3)/[nH]2
Number of atoms78
Net Charge2
Forcefieldmultiple
Molecule ID31344
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:14:30 (hh:mm:ss)

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