2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione

C32H28N2O4 — CID 2826527

IUPAC2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(CCC(C)(C)N1C(=O)c2cccc3cccc(c23)C1=O)N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C32H28N2O4/c1-31(2,33-27(35)21-13-5-9-19-10-6-14-22(25(19)21)28(33)36)17-18-32(3,4)34-29(37)23-15-7-11-20-12-8-16-24(26(20)23)30(34)38/h5-16H,17-18H2,1-4H3
InChIKeyXCCRTLXGWJJYGG-UHFFFAOYSA-N
MW504.59 g/mol
LogP6.22
Rot. Bonds5

About 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione

2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione (PubChem CID 2826527) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione
PubChem CID2826527
Molecular FormulaC32H28N2O4
Molecular Weight504.59 g/mol
Exact Mass504.20
IUPAC Name2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione
SMILESCC(C)(CCC(C)(C)N1C(=O)c2cccc3cccc(c23)C1=O)N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C32H28N2O4/c1-31(2,33-27(35)21-13-5-9-19-10-6-14-22(25(19)21)28(33)36)17-18-32(3,4)34-29(37)23-15-7-11-20-12-8-16-24(26(20)23)30(34)38/h5-16H,17-18H2,1-4H3
InChIKeyXCCRTLXGWJJYGG-UHFFFAOYSA-N
XLogP6.22
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.59
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione (CID 2826527) is 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione is CC(C)(CCC(C)(C)N1C(=O)c2cccc3cccc(c23)C1=O)N1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is XCCRTLXGWJJYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4/c1-31(2,33-27(35)21-13-5-9-19-10-6-14-22(25(19)21)28(33)36)17-18-32(3,4)34-29(37)23-15-7-11-20-12-8-16-24(26(20)23)30(34)38/h5-16H,17-18H2,1-4H3.
What are the key properties of 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione?
2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 504.59 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-dioxobenzo[de]isoquinolin-2-yl)-2,5-dimethylhexan-2-yl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 2826527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).