C55H68N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KHCR
FormulaC55H68N2
IUPAC InChI Key
FIMGPMPZYJGYRU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C55H68N2/c1-56(2,38-14-9-5-7-12-20-42-26-28-48-32-30-44-22-18-24-46-34-36-50(42)54(48)52(44)46)40-16-11-17-41-57(3,4)39-15-10-6-8-13-21-43-27-29-49-33-31-45-23-19-25-47-35-37-51(43)55(49)53(45)47/h18-19,22-37H,5-17,20-21,38-41H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[C+8][N]([C+8][C+8][C+8][C+8][C+8][C+8][C+8][C+8]1=[C+8][C+8]=[C+8]2[C+8]3=[C+8]1[C+8]=[C+8][C+8]1=[C+8]3[C+8](=[C+8][C+8]=[C+8]1)[C+8]=[C+8]2)([C+8][C+8][C+8][C+8][C+8][N]([C+8][C+8][C+8][C+8][C+8][C+8][C+8][C+8]1=[C+8][C+8]=[C+8]2[C+8]3=[C+8]4[C+8](=[C+8][C+8]=[C+8]13)[C+8]=[C+8][C+8]=[C+8]4[C+8]=[C+8]2)([C+8])[C+8])[C+8]
Number of atoms125
Net Charge2
Forcefieldmultiple
Molecule ID358349
Visibility Public
Molecule Tags

Format

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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 (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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time0:10:20 (hh:mm:ss)

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