C67H101BI2N2O21 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QJLT
FormulaC67H101BI2N2O21
IUPAC InChI Key
BFBAHXLBAOZMLJ-KLCVKJMQSA-N
IUPAC InChI
InChI=1S/C67H102BI2N2O21/c1-54-64(69)61(18-12-56-8-14-58(75-6)15-9-56)71-66(54)60(67-55(2)65(70)62(72(67)68(71,3)4)19-13-57-10-16-59(76-7)17-11-57)52-93-63(73)53-92-51-50-91-49-48-90-47-46-89-45-44-88-43-42-87-41-40-86-39-38-85-37-36-84-35-34-83-33-32-82-31-30-81-29-28-80-27-26-79-25-24-78-23-22-77-21-20-74-5/h8-19,60H,20-53H2,1-7H3/b18-12+,19-13+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)OC[C@H]1c2c(C)c(c(n2[B-]([N+]2C1=C(C)C(=C2/C=C/c1ccc(cc1)OC)I)(C)C)/C=C/[C@@H]1C=C[C@H](C=C1)OC)I
Number of atoms194
Net Charge0
Forcefieldmultiple
Molecule ID2051513
Visibility Public
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Processing Information

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:30:13 (hh:mm:ss)

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