C112H46F16N12S16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O5B6
FormulaC112H46F16N12S16
IUPAC InChI Key
ZQNOMYJNJRSPBE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C112H46F16N12S16/c113-51-36-44(52(114)35-43(51)59-3-1-33-141-59)60-5-12-67(143-60)75-20-27-83(151-75)91-99(123)100(124)92(108-107(91)131-138-132-108)84-28-21-76(152-84)70-15-8-63(146-70)47-39-56(118)48(40-55(47)117)64-9-16-71(147-64)79-24-31-87(155-79)95-103(127)104(128)96(112-111(95)135-140-136-112)88-32-25-80(156-88)73-18-11-66(149-73)50-42-57(119)49(41-58(50)120)65-10-17-72(148-65)78-23-30-86(154-78)94-102(126)101(125)93(109-110(94)134-139-133-109)85-29-22-77(153-85)69-14-7-62(145-69)46-38-53(115)45(37-54(46)116)61-6-13-68(144-61)74-19-26-82(150-74)90-98(122)97(121)89(81-4-2-34-142-81)105-106(90)130-137-129-105/h1-42H,(H,129,130,137)(H,131,132,138)(H,133,134,139)(H,135,136,140)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1c(sc(c1)c1c(F)c(F)c(c2c1n[nH]n2)c1sc(cc1)c1sc(cc1)c1c(F)cc(c(c1)F)c1sc(cc1)c1sc(cc1)c1c(F)c(F)c(c2c1n[nH]n2)c1sccc1)c1sc(cc1)c1cc(F)c(cc1F)c1sc(cc1)c1sc(cc1)c1c2n[nH]nc2c(c(c1F)F)c1sc(cc1)c1sc(cc1)c1cc(F)c(cc1F)c1sc(cc1)c1sc(cc1)c1c2c(n[nH]n2)c(c(c1F)F)c1sc(cc1)c1sc(cc1)c1cc(F)c(cc1F)c1sccc1
Number of atoms202
Net Charge0
Forcefieldmultiple
Molecule ID304170
Visibility Public
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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 Time6:28:14 (hh:mm:ss)

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