C42H57N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F5EQ
FormulaC42H57N3O6
IUPAC InChI Key
XYXJKPCGSGVSBO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C42H57N3O6/c1-22-16-31(40(7,8)9)34(46)25(4)28(22)19-43-37(49)44(20-29-23(2)17-32(41(10,11)12)35(47)26(29)5)39(51)45(38(43)50)21-30-24(3)18-33(42(13,14)15)36(48)27(30)6/h16-18,46-48H,19-21H2,1-15H3
IUPAC Name
1,3,5-tris[(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methyl]-1,3,5-triazinane-2,4,6-trione
Common Name
Canonical SMILES (Daylight)
Cc1cc(c(c(c1Cn1c(=O)n(Cc2c(C)cc(c(c2C)O)C(C)(C)C)c(=O)n(c1=O)Cc1c(C)cc(c(c1C)O)C(C)(C)C)C)O)C(C)(C)C
Number of atoms108
Net Charge0
Forcefieldmultiple
Molecule ID1671256
Visibility Public
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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 Time0:13:24 (hh:mm:ss)

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