C52H30N4O8Se4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6255
FormulaC52H30N4O8Se4
IUPAC InChI Key
YXIGJNVNBFSYGX-XBLVEGMJSA-N
IUPAC InChI
InChI=1S/C52H30N4O8Se4/c1-53-45(57)27-14-15-28-39-38(27)32(47(53)59)20-29(42(39)50(62)54(2)46(28)58)35-17-12-25(67-35)9-10-26-13-18-37(68-26)31-22-34-40-41-33(48(60)56(4)52(64)44(31)41)21-30(43(40)51(63)55(3)49(34)61)36-16-11-24(66-36)8-7-23-6-5-19-65-23/h5-22H,1-4H3/b8-7+,10-9+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cn1c(=O)c2c(cc3c4c2c(c1=O)cc(c4c(=O)n(c3=O)C)c1ccc([se]1)/C=C/c1ccc[se]1)c1ccc([se]1)/C=C/c1ccc([se]1)c1cc2c(=O)n(C)c(=O)c3c2c2c1c(=O)n(C)c(=O)c2cc3
Number of atoms98
Net Charge0
Forcefieldmultiple
Molecule ID1670330
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:14:32 (hh:mm:ss)

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