N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline

C35H25F3N4O — CID 20641028

About N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline

N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline (PubChem CID 20641028) has the molecular formula C35H25F3N4O and a molecular weight of 574.61 g/mol. Its IUPAC name is N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline.

Molecular Properties

• Compound Name: N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
• PubChem CID: 20641028
• Molecular Formula: C35H25F3N4O
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.20
• IUPAC Name: N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline
• SMILES: FC(F)(F)/C(=N\N(c1ccccc1)c1ccccc1)c1cc2cc(/C=N/N(c3ccccc3)c3ccccc3)ccc2o1
• InChI: InChI=1S/C35H25F3N4O/c36-35(37,38)34(40-42(30-17-9-3-10-18-30)31-19-11-4-12-20-31)33-24-27-23-26(21-22-32(27)43-33)25-39-41(28-13-5-1-6-14-28)29-15-7-2-8-16-29/h1-25H/b39-25+,40-34-
• InChIKey: JIIVNMDHRXIZHR-KYYBYOGKSA-N
• XLogP: 9.71
• TPSA: 44.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline?

The IUPAC name of N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline (CID 20641028) is N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline.

What is the SMILES notation for N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline?

The canonical SMILES for N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline is FC(F)(F)/C(=N\N(c1ccccc1)c1ccccc1)c1cc2cc(/C=N/N(c3ccccc3)c3ccccc3)ccc2o1.

What is the InChIKey of N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline?

The InChIKey is JIIVNMDHRXIZHR-KYYBYOGKSA-N. The full InChI is InChI=1S/C35H25F3N4O/c36-35(37,38)34(40-42(30-17-9-3-10-18-30)31-19-11-4-12-20-31)33-24-27-23-26(21-22-32(27)43-33)25-39-41(28-13-5-1-6-14-28)29-15-7-2-8-16-29/h1-25H/b39-25+,40-34-.

What are the key properties of N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline?

N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline has a molecular weight of 574.61 g/mol, XLogP of 9.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-[(E)-[2-[(Z)-N-(N-phenylanilino)-C-(trifluoromethyl)carbonimidoyl]-1-benzofuran-5-yl]methylideneamino]aniline is sourced from PubChem (CID 20641028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).