[5,10,15,20-Tetrakis(4-methylphenyl)porphyrinato(2-)-kappa~2~N~21~,N~23~]zinc | C48H36N4Zn | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VSP9
FormulaC48H36N4Zn
IUPAC InChI Key
OAVGNIUJWXEAQQ-NHZJRHMYSA-N
IUPAC InChI
InChI=1S/C48H36N4.Zn/c1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;/h5-28H,1-4H3;/q-2;+2/b45-37-,45-38-,46-39-,46-41-,47-40-,47-42-,48-43-,48-44-;
IUPAC Name
Common Name[5,10,15,20-Tetrakis(4-methylphenyl)porphyrinato(2-)-kappa~2~N~21~,N~23~]zinc
Canonical SMILES (Daylight)
Cc1ccc(cc1)C1=c2ccc3n2[Zn@@]24n5c1ccc5C(=c1n2c(cc1)C(=c1n4c(=C3c2ccc(cc2)C)cc1)c1ccc(cc1)C)c1ccc(cc1)C
Number of atoms89
Net Charge4
Forcefieldmultiple
Molecule ID309852
ChemSpider ID26477685
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:09:53 (hh:mm:ss)

Similar compounds (1-2 of 2)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
260436 C48H36N4Zn - 89 0 ATB
260437 C48H36N4Zn - 89 0 ATB
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