2,9-Dipentylisoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone | C34H30N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QYQJ
FormulaC34H30N2O4
IUPAC InChI Key
JNZZCMNXYAOLTO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C34H30N2O4/c1-3-5-7-17-35-31(37)23-13-9-19-21-11-15-25-30-26(34(40)36(33(25)39)18-8-6-4-2)16-12-22(28(21)30)20-10-14-24(32(35)38)29(23)27(19)20/h9-16H,3-8,17-18H2,1-2H3
IUPAC Name
Common Name2,9-Dipentylisoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone
Canonical SMILES (Daylight)
CCCCCn1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)CCCCC
Number of atoms70
Net Charge0
Forcefieldmultiple
Molecule ID21529
ChemSpider ID19443238
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
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Geometry  User Provided Optimized Optimized Optimized
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Total Processing Time0:04:41 (hh:mm:ss)

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