2-(N-phenylanilino)anthracene-9,10-dione

C26H17NO2 — CID 12649357

IUPAC2-(N-phenylanilino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C26H17NO2/c28-25-21-13-7-8-14-22(21)26(29)24-17-20(15-16-23(24)25)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
InChIKeyBJCIAFOOKMATJD-UHFFFAOYSA-N
MW375.43 g/mol
LogP5.93
Rot. Bonds3

About 2-(N-phenylanilino)anthracene-9,10-dione

2-(N-phenylanilino)anthracene-9,10-dione (PubChem CID 12649357) has the molecular formula C26H17NO2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-(N-phenylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name2-(N-phenylanilino)anthracene-9,10-dione
PubChem CID12649357
Molecular FormulaC26H17NO2
Molecular Weight375.43 g/mol
Exact Mass375.13
IUPAC Name2-(N-phenylanilino)anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2cc(N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C26H17NO2/c28-25-21-13-7-8-14-22(21)26(29)24-17-20(15-16-23(24)25)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
InChIKeyBJCIAFOOKMATJD-UHFFFAOYSA-N
XLogP5.93
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.93
H-Bond Donors ≤ 50
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-(N-phenylanilino)anthracene-9,10-dione?
The IUPAC name of 2-(N-phenylanilino)anthracene-9,10-dione (CID 12649357) is 2-(N-phenylanilino)anthracene-9,10-dione.
What is the SMILES notation for 2-(N-phenylanilino)anthracene-9,10-dione?
The canonical SMILES for 2-(N-phenylanilino)anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2cc(N(c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of 2-(N-phenylanilino)anthracene-9,10-dione?
The InChIKey is BJCIAFOOKMATJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17NO2/c28-25-21-13-7-8-14-22(21)26(29)24-17-20(15-16-23(24)25)27(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H.
What are the key properties of 2-(N-phenylanilino)anthracene-9,10-dione?
2-(N-phenylanilino)anthracene-9,10-dione has a molecular weight of 375.43 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-phenylanilino)anthracene-9,10-dione is sourced from PubChem (CID 12649357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).