1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione

C30H26N2O2 — CID 22756931

IUPAC1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione
SMILESCc1cccc(Nc2cccc3c2C(=O)c2cccc(Nc4cccc(C)c4C)c2C3=O)c1C
InChIInChI=1S/C30H26N2O2/c1-17-9-5-13-23(19(17)3)31-25-15-7-11-21-27(25)29(33)22-12-8-16-26(28(22)30(21)34)32-24-14-6-10-18(2)20(24)4/h5-16,31-32H,1-4H3
InChIKeyHYALXUKWMPEUKT-UHFFFAOYSA-N
MW446.55 g/mol
LogP7.18
Rot. Bonds4

About 1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione

1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione (PubChem CID 22756931) has the molecular formula C30H26N2O2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione
PubChem CID22756931
Molecular FormulaC30H26N2O2
Molecular Weight446.55 g/mol
Exact Mass446.20
IUPAC Name1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione
SMILESCc1cccc(Nc2cccc3c2C(=O)c2cccc(Nc4cccc(C)c4C)c2C3=O)c1C
InChIInChI=1S/C30H26N2O2/c1-17-9-5-13-23(19(17)3)31-25-15-7-11-21-27(25)29(33)22-12-8-16-26(28(22)30(21)34)32-24-14-6-10-18(2)20(24)4/h5-16,31-32H,1-4H3
InChIKeyHYALXUKWMPEUKT-UHFFFAOYSA-N
XLogP7.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze 1,5-bis(2,3-dimethylanilino)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 1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione?
The IUPAC name of 1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione (CID 22756931) is 1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione?
The canonical SMILES for 1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione is Cc1cccc(Nc2cccc3c2C(=O)c2cccc(Nc4cccc(C)c4C)c2C3=O)c1C.
What is the InChIKey of 1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione?
The InChIKey is HYALXUKWMPEUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O2/c1-17-9-5-13-23(19(17)3)31-25-15-7-11-21-27(25)29(33)22-12-8-16-26(28(22)30(21)34)32-24-14-6-10-18(2)20(24)4/h5-16,31-32H,1-4H3.
What are the key properties of 1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione?
1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione has a molecular weight of 446.55 g/mol, XLogP of 7.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2,3-dimethylanilino)anthracene-9,10-dione is sourced from PubChem (CID 22756931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).