2-(2,4,5-triethylanilino)anthracene-9,10-dione

C26H25NO2 — CID 139705688

IUPAC2-(2,4,5-triethylanilino)anthracene-9,10-dione
SMILESCCc1cc(CC)c(Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1CC
InChIInChI=1S/C26H25NO2/c1-4-16-13-18(6-3)24(14-17(16)5-2)27-19-11-12-22-23(15-19)26(29)21-10-8-7-9-20(21)25(22)28/h7-15,27H,4-6H2,1-3H3
InChIKeyOOGDPJPWKPYCKK-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.89
Rot. Bonds5

About 2-(2,4,5-triethylanilino)anthracene-9,10-dione

2-(2,4,5-triethylanilino)anthracene-9,10-dione (PubChem CID 139705688) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-(2,4,5-triethylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name2-(2,4,5-triethylanilino)anthracene-9,10-dione
PubChem CID139705688
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Name2-(2,4,5-triethylanilino)anthracene-9,10-dione
SMILESCCc1cc(CC)c(Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1CC
InChIInChI=1S/C26H25NO2/c1-4-16-13-18(6-3)24(14-17(16)5-2)27-19-11-12-22-23(15-19)26(29)21-10-8-7-9-20(21)25(22)28/h7-15,27H,4-6H2,1-3H3
InChIKeyOOGDPJPWKPYCKK-UHFFFAOYSA-N
XLogP5.89
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-triethylanilino)anthracene-9,10-dione?
The IUPAC name of 2-(2,4,5-triethylanilino)anthracene-9,10-dione (CID 139705688) is 2-(2,4,5-triethylanilino)anthracene-9,10-dione.
What is the SMILES notation for 2-(2,4,5-triethylanilino)anthracene-9,10-dione?
The canonical SMILES for 2-(2,4,5-triethylanilino)anthracene-9,10-dione is CCc1cc(CC)c(Nc2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1CC.
What is the InChIKey of 2-(2,4,5-triethylanilino)anthracene-9,10-dione?
The InChIKey is OOGDPJPWKPYCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-4-16-13-18(6-3)24(14-17(16)5-2)27-19-11-12-22-23(15-19)26(29)21-10-8-7-9-20(21)25(22)28/h7-15,27H,4-6H2,1-3H3.
What are the key properties of 2-(2,4,5-triethylanilino)anthracene-9,10-dione?
2-(2,4,5-triethylanilino)anthracene-9,10-dione has a molecular weight of 383.49 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-triethylanilino)anthracene-9,10-dione is sourced from PubChem (CID 139705688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).