C32H33BI2N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XTLN
FormulaC32H33BI2N2O3
IUPAC InChI Key
SAAVZDYPIATVAX-JYFOCSDGSA-N
IUPAC InChI
InChI=1S/C32H34BI2N2O3/c1-20-29(34)27(17-11-22-7-13-24(39-5)14-8-22)36-31(20)26(19-38)32-21(2)30(35)28(37(32)33(36,3)4)18-12-23-9-15-25(40-6)16-10-23/h7-18,26,38H,19H2,1-6H3/b17-11+,18-12+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C@@H]1C=C[C@@H](C=C1)/C=C/C1=C(I)[C@@H]([C@@H]2[N+]1[B-](C)(C)n1c([C@@H]2CO)c(c(c1/C=C/c1ccc(cc1)OC)I)C)C
Number of atoms73
Net Charge0
Forcefieldmultiple
Molecule ID2051511
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time0:00:42 (hh:mm:ss)

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