1,4-bis(N-methylanilino)anthracene-9,10-dione

C28H22N2O2 — CID 101406322

IUPAC1,4-bis(N-methylanilino)anthracene-9,10-dione
SMILESCN(c1ccccc1)c1ccc(N(C)c2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H22N2O2/c1-29(19-11-5-3-6-12-19)23-17-18-24(30(2)20-13-7-4-8-14-20)26-25(23)27(31)21-15-9-10-16-22(21)28(26)32/h3-18H,1-2H3
InChIKeyZXKOSZZMNPHPQY-UHFFFAOYSA-N
MW418.50 g/mol
LogP6.00
Rot. Bonds4

About 1,4-bis(N-methylanilino)anthracene-9,10-dione

1,4-bis(N-methylanilino)anthracene-9,10-dione (PubChem CID 101406322) has the molecular formula C28H22N2O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1,4-bis(N-methylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(N-methylanilino)anthracene-9,10-dione
PubChem CID101406322
Molecular FormulaC28H22N2O2
Molecular Weight418.50 g/mol
Exact Mass418.17
IUPAC Name1,4-bis(N-methylanilino)anthracene-9,10-dione
SMILESCN(c1ccccc1)c1ccc(N(C)c2ccccc2)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C28H22N2O2/c1-29(19-11-5-3-6-12-19)23-17-18-24(30(2)20-13-7-4-8-14-20)26-25(23)27(31)21-15-9-10-16-22(21)28(26)32/h3-18H,1-2H3
InChIKeyZXKOSZZMNPHPQY-UHFFFAOYSA-N
XLogP6.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,4-bis(N-methylanilino)anthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(N-methylanilino)anthracene-9,10-dione?
The IUPAC name of 1,4-bis(N-methylanilino)anthracene-9,10-dione (CID 101406322) is 1,4-bis(N-methylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(N-methylanilino)anthracene-9,10-dione?
The canonical SMILES for 1,4-bis(N-methylanilino)anthracene-9,10-dione is CN(c1ccccc1)c1ccc(N(C)c2ccccc2)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-bis(N-methylanilino)anthracene-9,10-dione?
The InChIKey is ZXKOSZZMNPHPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O2/c1-29(19-11-5-3-6-12-19)23-17-18-24(30(2)20-13-7-4-8-14-20)26-25(23)27(31)21-15-9-10-16-22(21)28(26)32/h3-18H,1-2H3.
What are the key properties of 1,4-bis(N-methylanilino)anthracene-9,10-dione?
1,4-bis(N-methylanilino)anthracene-9,10-dione has a molecular weight of 418.50 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(N-methylanilino)anthracene-9,10-dione is sourced from PubChem (CID 101406322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).