bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate

C34H36N2O6 — CID 54303920

IUPACbis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate
SMILESCCC(C)(C)OC(=O)n1c2ccc(C)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(C)ccc1n3C(=O)OC(C)(C)CC
InChIInChI=1S/C34H36N2O6/c1-9-33(5,6)41-31(39)35-25-13-11-19(3)15-21(25)29(37)23-18-28-24(17-27(23)35)30(38)22-16-20(4)12-14-26(22)36(28)32(40)42-34(7,8)10-2/h11-18H,9-10H2,1-8H3
InChIKeySGDLJLNACJBVFF-UHFFFAOYSA-N
MW568.67 g/mol
LogP7.59
Rot. Bonds4

About bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate

bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate (PubChem CID 54303920) has the molecular formula C34H36N2O6 and a molecular weight of 568.67 g/mol. Its IUPAC name is bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate
PubChem CID54303920
Molecular FormulaC34H36N2O6
Molecular Weight568.67 g/mol
Exact Mass568.26
IUPAC Namebis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate
SMILESCCC(C)(C)OC(=O)n1c2ccc(C)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(C)ccc1n3C(=O)OC(C)(C)CC
InChIInChI=1S/C34H36N2O6/c1-9-33(5,6)41-31(39)35-25-13-11-19(3)15-21(25)29(37)23-18-28-24(17-27(23)35)30(38)22-16-20(4)12-14-26(22)36(28)32(40)42-34(7,8)10-2/h11-18H,9-10H2,1-8H3
InChIKeySGDLJLNACJBVFF-UHFFFAOYSA-N
XLogP7.59
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate?
The IUPAC name of bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate (CID 54303920) is bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate.
What is the SMILES notation for bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate?
The canonical SMILES for bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate is CCC(C)(C)OC(=O)n1c2ccc(C)cc2c(=O)c2cc3c(cc21)c(=O)c1cc(C)ccc1n3C(=O)OC(C)(C)CC.
What is the InChIKey of bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate?
The InChIKey is SGDLJLNACJBVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O6/c1-9-33(5,6)41-31(39)35-25-13-11-19(3)15-21(25)29(37)23-18-28-24(17-27(23)35)30(38)22-16-20(4)12-14-26(22)36(28)32(40)42-34(7,8)10-2/h11-18H,9-10H2,1-8H3.
What are the key properties of bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate?
bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate has a molecular weight of 568.67 g/mol, XLogP of 7.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbutan-2-yl) 2,9-dimethyl-7,14-dioxoquinolino[2,3-b]acridine-5,12-dicarboxylate is sourced from PubChem (CID 54303920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).