C44H50N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JQ6X
FormulaC44H50N4
IUPAC InChI Key
WNRUXJNRFYRMGP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C44H50N4/c1-41(2,3)27-13-17-35-31(21-27)32-22-28(42(4,5)6)14-18-36(32)47(35)39-25-46-40(26-45-39)48-37-19-15-29(43(7,8)9)23-33(37)34-24-30(44(10,11)12)16-20-38(34)48/h13-26H,1-12H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(c1ccc2c(c1)c1cc(ccc1n2C1=[N]=CC(=[N]=C1)n1c2ccc(cc2c2c1ccc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID719246
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 Time0:12:30 (hh:mm:ss)

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