C64H10N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0IDT
FormulaC64H10N2
IUPAC InChI Key
PFERDZUCGOSOKL-SGDSAMOPSA-N
IUPAC InChI
InChI=1S/C64H38N2/c65-1-2-66-3-63-59-51-43-33-23-15-7-5-6-9-13-11(7)19-27-21(13)31-25-17(9)18-10(6)14-12-8(5)16(15)24-30-20(12)28-22(14)32-26(18)36-35(25)45-39(31)49-41(27)47(37(43)29(19)23)55(59)57(49)61-53(45)54-46(36)40(32)50-42(28)48-38(30)44(34(24)33)52(51)60(63)56(48)58(50)62(54)64(61,63)4-66/h7,11,15-16,19-20,22-24,26,28-30,32,35-36,38,40,42,46,48-50,54,56,58,60,62H,1-4,65H2/t7-,11-,15+,16-,19-,20+,22-,23-,24+,26-,28+,29+,30-,32+,35-,36+,38-,40+,42-,46-,48+,49+,50-,54+,56+,58-,60+,62-,63+,64-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCN1C[C-]23[C-]4(C1)c1c5c6c4c4c7c2c2c8c3c3c1c1c9c3c3c8c8c%10c2c2c7c7c4c4c6c6c%11c5c1c1c%11c5c%11c6c4c4c7c6c2c%10c2c7c8c3c3c9c1c1c3c7c3c2c6c4c%11c3c51
Number of atoms76
Net Charge2
Forcefieldmultiple
Molecule ID302736
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:54:59 (hh:mm:ss)

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