1,7-diethylperylene-3,4,9,10-tetracarboxylic acid

C28H20O8 — CID 54491259

IUPAC1,7-diethylperylene-3,4,9,10-tetracarboxylic acid
SMILESCCc1cc(C(=O)O)c2c(C(=O)O)ccc3c4c(CC)cc(C(=O)O)c5c(C(=O)O)ccc(c1c23)c54
InChIInChI=1S/C28H20O8/c1-3-11-9-17(27(33)34)21-15(25(29)30)8-6-14-20-12(4-2)10-18(28(35)36)22-16(26(31)32)7-5-13(24(20)22)19(11)23(14)21/h5-10H,3-4H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyXVWREZYWDCJYDF-UHFFFAOYSA-N
MW484.46 g/mol
LogP5.65
Rot. Bonds6

About 1,7-diethylperylene-3,4,9,10-tetracarboxylic acid

1,7-diethylperylene-3,4,9,10-tetracarboxylic acid (PubChem CID 54491259) has the molecular formula C28H20O8 and a molecular weight of 484.46 g/mol. Its IUPAC name is 1,7-diethylperylene-3,4,9,10-tetracarboxylic acid.

Molecular Properties

Compound Name1,7-diethylperylene-3,4,9,10-tetracarboxylic acid
PubChem CID54491259
Molecular FormulaC28H20O8
Molecular Weight484.46 g/mol
Exact Mass484.12
IUPAC Name1,7-diethylperylene-3,4,9,10-tetracarboxylic acid
SMILESCCc1cc(C(=O)O)c2c(C(=O)O)ccc3c4c(CC)cc(C(=O)O)c5c(C(=O)O)ccc(c1c23)c54
InChIInChI=1S/C28H20O8/c1-3-11-9-17(27(33)34)21-15(25(29)30)8-6-14-20-12(4-2)10-18(28(35)36)22-16(26(31)32)7-5-13(24(20)22)19(11)23(14)21/h5-10H,3-4H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyXVWREZYWDCJYDF-UHFFFAOYSA-N
XLogP5.65
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.46
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7-diethylperylene-3,4,9,10-tetracarboxylic acid?
The IUPAC name of 1,7-diethylperylene-3,4,9,10-tetracarboxylic acid (CID 54491259) is 1,7-diethylperylene-3,4,9,10-tetracarboxylic acid.
What is the SMILES notation for 1,7-diethylperylene-3,4,9,10-tetracarboxylic acid?
The canonical SMILES for 1,7-diethylperylene-3,4,9,10-tetracarboxylic acid is CCc1cc(C(=O)O)c2c(C(=O)O)ccc3c4c(CC)cc(C(=O)O)c5c(C(=O)O)ccc(c1c23)c54.
What is the InChIKey of 1,7-diethylperylene-3,4,9,10-tetracarboxylic acid?
The InChIKey is XVWREZYWDCJYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O8/c1-3-11-9-17(27(33)34)21-15(25(29)30)8-6-14-20-12(4-2)10-18(28(35)36)22-16(26(31)32)7-5-13(24(20)22)19(11)23(14)21/h5-10H,3-4H2,1-2H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 1,7-diethylperylene-3,4,9,10-tetracarboxylic acid?
1,7-diethylperylene-3,4,9,10-tetracarboxylic acid has a molecular weight of 484.46 g/mol, XLogP of 5.65, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diethylperylene-3,4,9,10-tetracarboxylic acid is sourced from PubChem (CID 54491259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).