C132H112N8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X2T7
FormulaC132H112N8
IUPAC InChI Key
NXBKKXUXKIKWLC-KHPCQEGGSA-N
IUPAC InChI
InChI=1S/C132H112N8/c1-2-34-122-121(33-1)133-81-89-17-9-25-113(73-89)97-41-57-105(58-42-97)129-107-61-45-99(46-62-107)115-27-11-19-91(75-115)83-135-123-35-3-4-36-124(123)136-84-92-20-12-28-116(76-92)100-47-63-108(64-48-100)130(106-59-43-98(44-60-106)114-26-10-18-90(74-114)82-134-122)132-111-69-53-103(54-70-111)119-31-15-23-95(79-119)87-139-127-39-7-5-37-125(127)137-85-93-21-13-29-117(77-93)101-49-65-109(66-50-101)131(129)110-67-51-102(52-68-110)118-30-14-22-94(78-118)86-138-126-38-6-8-40-128(126)140-88-96-24-16-32-120(80-96)104-55-71-112(132)72-56-104/h9-32,41-88,121-128H,1-8,33-40H2/b131-129-,132-130-,133-81+,134-82+,135-83+,136-84+,137-85+,138-86+,139-87+,140-88+/t121-,122-,123-,124-,125-,126-,127-,128-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc2cc1c1ccc(/C/3=C\4/c5ccc(c6cc(/C=N/[C@H]7[C@H](/N=C\c8cccc(c9ccc(/C(=C(/c%10ccc(c%11cc(/C=N/[C@H]%12[C@H](/N=C/2)CCCC%12)ccc%11)cc%10)\c2ccc(c%10cc(/C=N/[C@H]%11[C@H](/N=C/c%12cccc(c%13ccc3cc%13)c%12)CCCC%11)ccc%10)cc2)/c2ccc(c3cc(/C=N/[C@H]%10[C@H](/N=C/c%11cccc(c%12ccc4cc%12)c%11)CCCC%10)ccc3)cc2)cc9)c8)CCCC7)ccc6)cc5)cc1
Number of atoms252
Net Charge0
Forcefieldmultiple
Molecule ID304378
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 Time6:02:24 (hh:mm:ss)

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