C44H26Cl2I2N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OH76
FormulaC44H26Cl2I2N4
IUPAC InChI Key
FWAXRTAMYPZERE-VRDUDMDPSA-N
IUPAC InChI
InChI=1S/C44H26Cl2I2N4/c45-29-9-1-25(2-10-29)41-33-17-21-37(49-33)43(27-5-13-31(47)14-6-27)39-23-19-35(51-39)42(26-3-11-30(46)12-4-26)36-20-24-40(52-36)44(38-22-18-34(41)50-38)28-7-15-32(48)16-8-28/h1-24,49,52H/b41-33-,41-34-,42-35-,42-36-,43-37-,43-39-,44-38-,44-40-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[nH]c1cc4)/c1ccc(cc1)I)/C=C3)\c1ccc(cc1)Cl)/[nH]2)/c1ccc(cc1)I
Number of atoms78
Net Charge0
Forcefieldmultiple
Molecule ID2052184
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 Time0:05:05 (hh:mm:ss)

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