2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione

C50H34N2O2 — CID 102220848

IUPAC2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione
SMILESO=C1c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2C(=O)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21
InChIInChI=1S/C50H34N2O2/c53-49-46-32-26-38(36-23-29-44(30-24-36)52(41-17-9-3-10-18-41)42-19-11-4-12-20-42)34-48(46)50(54)45-31-25-37(33-47(45)49)35-21-27-43(28-22-35)51(39-13-5-1-6-14-39)40-15-7-2-8-16-40/h1-34H
InChIKeyNFOXDINRRDSYIP-UHFFFAOYSA-N
MW694.83 g/mol
LogP12.74
Rot. Bonds8

About 2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione

2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione (PubChem CID 102220848) has the molecular formula C50H34N2O2 and a molecular weight of 694.83 g/mol. Its IUPAC name is 2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione.

Molecular Properties

Compound Name2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione
PubChem CID102220848
Molecular FormulaC50H34N2O2
Molecular Weight694.83 g/mol
Exact Mass694.26
IUPAC Name2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione
SMILESO=C1c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2C(=O)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21
InChIInChI=1S/C50H34N2O2/c53-49-46-32-26-38(36-23-29-44(30-24-36)52(41-17-9-3-10-18-41)42-19-11-4-12-20-42)34-48(46)50(54)45-31-25-37(33-47(45)49)35-21-27-43(28-22-35)51(39-13-5-1-6-14-39)40-15-7-2-8-16-40/h1-34H
InChIKeyNFOXDINRRDSYIP-UHFFFAOYSA-N
XLogP12.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 512.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,6-bis[4-(N-phenylanilino)phenyl]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 2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione?
The IUPAC name of 2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione (CID 102220848) is 2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione.
What is the SMILES notation for 2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione?
The canonical SMILES for 2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione is O=C1c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2C(=O)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc21.
What is the InChIKey of 2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione?
The InChIKey is NFOXDINRRDSYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2O2/c53-49-46-32-26-38(36-23-29-44(30-24-36)52(41-17-9-3-10-18-41)42-19-11-4-12-20-42)34-48(46)50(54)45-31-25-37(33-47(45)49)35-21-27-43(28-22-35)51(39-13-5-1-6-14-39)40-15-7-2-8-16-40/h1-34H.
What are the key properties of 2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione?
2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione has a molecular weight of 694.83 g/mol, XLogP of 12.74, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(N-phenylanilino)phenyl]anthracene-9,10-dione is sourced from PubChem (CID 102220848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).