C44H38N8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)130O
FormulaC44H38N8
IUPAC InChI Key
CBCKJIZOKSJRGG-LWQDQPMZSA-N
IUPAC InChI
InChI=1S/C44H42N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-32,45,48H,1-4H3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1C=C[C@H](C=C1)/C/1=[C]\2/[N]=C(C=C2)/C(=c\2/cc/c(=C(/C3=[N]/[C](=C(\c4[nH]c1cc4)/[C@@H]1C=CN(C=C1)C)/C=C3)\[C@@H]1C=CN(C=C1)C)/[nH]2)/[C@@H]1C=CN(C=C1)C
Number of atoms90
Net Charge4
Forcefieldmultiple
Molecule ID550306
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 Time0:24:12 (hh:mm:ss)

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