C120H166S12 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9F6P
FormulaC120H166S12
IUPAC InChI Key
UFJBDJYHXQDHBX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C120H170S12/c1-13-25-37-49-61-87-75-99(122-86-87)111-89(63-51-39-27-15-3)77-101(124-111)113-91(65-53-41-29-17-5)79-103(126-113)115-93(67-55-43-31-19-7)81-105(128-115)117-95(69-57-45-33-21-9)83-107(130-117)119-97(71-59-47-35-23-11)85-109(132-119)120-98(72-60-48-36-24-12)84-108(131-120)118-96(70-58-46-34-22-10)82-106(129-118)116-94(68-56-44-32-20-8)80-104(127-116)114-92(66-54-42-30-18-6)78-102(125-114)112-90(64-52-40-28-16-4)76-100(123-112)110-88(73-74-121-110)62-50-38-26-14-2/h73-86H,13-72H2,1-12H3
IUPAC Name
3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
Common Name
Canonical SMILES (Daylight)
CCCCCCc1csc(c1)c1sc(cc1CCCCCC)c1sc(cc1CCCCCC)c1sc(cc1CCCCCC)c1sc(cc1CCCCCC)c1sc(cc1CCCCCC)c1sc(cc1CCCCCC)c1sc(cc1CCCCCC)c1sc(cc1CCCCCC)c1sc(cc1CCCCCC)c1sc(cc1CCCCCC)c1sccc1CCCCCC
Number of atoms298
Net Charge0
Forcefieldmultiple
Molecule ID19532
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time34 days, 22:59:59 (hh:mm:ss)

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