4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile

C55H37N3 — CID 89061094

About 4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile

4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile (PubChem CID 89061094) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile
• PubChem CID: 89061094
• Molecular Formula: C55H37N3
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.30
• IUPAC Name: 4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3c(-c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc23)cc1
• InChI: InChI=1S/C55H37N3/c56-38-39-25-27-42(28-26-39)55-51-34-32-49(58(46-23-11-4-12-24-46)47-30-29-40-15-13-14-18-43(40)35-47)37-52(51)54(41-16-5-1-6-17-41)50-33-31-48(36-53(50)55)57(44-19-7-2-8-20-44)45-21-9-3-10-22-45/h1-37H
• InChIKey: OYYFWIDPRJNJGH-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 30.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile?

The IUPAC name of 4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile (CID 89061094) is 4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile.

What is the SMILES notation for 4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile?

The canonical SMILES for 4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile is N#Cc1ccc(-c2c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3c(-c3ccccc3)c3ccc(N(c4ccccc4)c4ccccc4)cc23)cc1.

What is the InChIKey of 4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile?

The InChIKey is OYYFWIDPRJNJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3/c56-38-39-25-27-42(28-26-39)55-51-34-32-49(58(46-23-11-4-12-24-46)47-30-29-40-15-13-14-18-43(40)35-47)37-52(51)54(41-16-5-1-6-17-41)50-33-31-48(36-53(50)55)57(44-19-7-2-8-20-44)45-21-9-3-10-22-45/h1-37H.

What are the key properties of 4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile?

4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile has a molecular weight of 739.92 g/mol, XLogP of 15.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(N-naphthalen-2-ylanilino)-10-phenyl-2-(N-phenylanilino)anthracen-9-yl]benzonitrile is sourced from PubChem (CID 89061094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).