2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one

C24H19N3O — CID 2817765

IUPAC2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one
SMILESO=C1C=C(Nc2ccccc2)/C(=N/c2ccccc2)C=C1Nc1ccccc1
InChIInChI=1S/C24H19N3O/c28-24-17-22(26-19-12-6-2-7-13-19)21(25-18-10-4-1-5-11-18)16-23(24)27-20-14-8-3-9-15-20/h1-17,26-27H/b25-21+
InChIKeyQDTNWAOKQQRNMW-NJNXFGOHSA-N
MW365.44 g/mol
LogP5.33
Rot. Bonds5

About 2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one

2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one (PubChem CID 2817765) has the molecular formula C24H19N3O and a molecular weight of 365.44 g/mol. Its IUPAC name is 2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one
PubChem CID2817765
Molecular FormulaC24H19N3O
Molecular Weight365.44 g/mol
Exact Mass365.15
IUPAC Name2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one
SMILESO=C1C=C(Nc2ccccc2)/C(=N/c2ccccc2)C=C1Nc1ccccc1
InChIInChI=1S/C24H19N3O/c28-24-17-22(26-19-12-6-2-7-13-19)21(25-18-10-4-1-5-11-18)16-23(24)27-20-14-8-3-9-15-20/h1-17,26-27H/b25-21+
InChIKeyQDTNWAOKQQRNMW-NJNXFGOHSA-N
XLogP5.33
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.44
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one?
The IUPAC name of 2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one (CID 2817765) is 2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one is O=C1C=C(Nc2ccccc2)/C(=N/c2ccccc2)C=C1Nc1ccccc1.
What is the InChIKey of 2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one?
The InChIKey is QDTNWAOKQQRNMW-NJNXFGOHSA-N. The full InChI is InChI=1S/C24H19N3O/c28-24-17-22(26-19-12-6-2-7-13-19)21(25-18-10-4-1-5-11-18)16-23(24)27-20-14-8-3-9-15-20/h1-17,26-27H/b25-21+.
What are the key properties of 2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one?
2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one has a molecular weight of 365.44 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dianilino-4-phenyliminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 2817765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).