C47H67BF2N7O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BEBU
FormulaC47H67BF2N7O2
IUPAC InChI Key
VLYMCPMVZQAGMC-XBHOZZQKSA-N
IUPAC InChI
InChI=1S/C47H72BF2N7O2/c1-8-11-12-18-29-58-31-32-59-30-27-51-26-16-13-17-28-55-34-38(53-54-55)20-19-21-40-45-35(4)37(9-2)33-56(45)48(49,50)57-43(39(10-3)36(5)46(40)57)24-25-44-47(6,7)41-22-14-15-23-42(41)52-44/h14-15,22-23,25-26,33,40,51-52,54H,8-13,16-21,24,27-32,34H2,1-7H3/b44-25-,51-26+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCOCCOCC/[NH]=C/CCCCN1NN=C(C1)CCC[C@H]1c2c(C)c(cn2[B](n2c1c(C)c(c2C/C=C/1\Nc2c(C1(C)C)cccc2)CC)(F)F)CC
Number of atoms126
Net Charge1
Forcefieldmultiple
Molecule ID1734322
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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 Time1:54:08 (hh:mm:ss)

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