C72 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)IV48
FormulaC72
IUPAC InChI Key
FWOCLIWNPUPQIC-PHKTUQDKSA-N
IUPAC InChI
InChI=1S/C72H48/c1-2-26-28-5-6-33-37-15-17-44-47-24-23-45-42-13-11-34-30-4-3-27-25(1)49-50(26)54-31-9-10-36-38-16-18-41-43-21-22-48-46-20-19-40-39-14-12-35-32-8-7-29(31)52(49)55(32)51(27)56(30)59(35)61(39)62(34)65(42)66(40)69(46)70(45)72(47)71(48)68(43)67(44)64(37)63(41)60(38)58(33)53(28)57(36)54/h1-48H/t25-,26+,27+,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44+,45+,46+,47-,48-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1=C[C@H]2[C@H]3C=C[C@@H]4C5=C3C3=C6C2=C2[C@H]1[C@@H]1C=C[C@H]7C8=C1C1=C2[C@H]2[C@@H]6C=C[C@@H]3[C@H]3C5=C5C6=C9[C@@H](C=C[C@H]46)[C@H]4C=C[C@H]6[C@H]%10C=C[C@@H]7C7=C%10C%10=C%11C6=C4C4=C9[C@H]([C@H]5C=C3)C=C[C@@H]4[C@@H]%11C=C[C@@H]%10[C@H]3C7=C8[C@@H]([C@@H]1C=C2)C=C3
Number of atoms72
Net Charge0
Forcefieldmultiple
Molecule ID26367
Visibility Public
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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 Time0:09:37 (hh:mm:ss)

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