C104H28 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)74FV
FormulaC104H28
IUPAC InChI Key
IBPSRFVUZNWGSF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C104H32/c1-5-29-21-33-25-37-26-34-22-30-6-2-11-41-45-15-19-49-50-20-16-46-42-12-4-8-32-24-36-28-38-27-35-23-31-7-3-10-40-44-14-18-48-47-17-13-43-39(9-1)51(29)69-55(33)73-59(37)74-56(34)70(52(30)41)79-63(45)67(49)83-84-68(50)64(46)80-72(54(32)42)58(36)76-60(38)75-57(35)71(53(31)40)78-62(44)66(48)82-81-65(47)61(43)77(69)89-85(73)97-86(74)91(79)95(83)101-102-96(84)92(80)88(76)98-87(75)90(78)94(82)100(104(98)102)99(93(81)89)103(97)101/h1-15,17-20,22-28,58,80H,16,21H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1cc2=CC3=Cc4cc5cc6cccc7c6c6c5c5c4c4[C@@H]3C3=c2c(c1)C1=C2[C@@H]3c3c4c4c5c5c6c6c7ccc7c6c6c5c5c4c4c3c3c2c(=CC1)c1ccc2c8c1c3c1c4c3c5c4c6c5c7ccc6c5c5c4c4c3c3c1c8c1c7c2cccc7cc2c1c3c1c4c3c5c4c6cccc4Cc3cc1c2
Number of atoms132
Net Charge0
Forcefieldmultiple
Molecule ID719265
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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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Data

Current Processing StateCompleted
Total Processing Time0:38:04 (hh:mm:ss)

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