4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile

C56H34F4N4 — CID 88985060

About 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile

4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile (PubChem CID 88985060) has the molecular formula C56H34F4N4 and a molecular weight of 838.91 g/mol. Its IUPAC name is 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile
• PubChem CID: 88985060
• Molecular Formula: C56H34F4N4
• Molecular Weight: 838.91 g/mol
• Exact Mass: 838.27
• IUPAC Name: 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile
• SMILES: Cc1cccc(-c2cc(F)c(N(c3ccc(C#N)cc3)c3ccc4ccc5c(N(c6ccc(C#N)cc6)c6cc(F)c(-c7cccc(C)c7)cc6F)ccc6ccc3c4c65)cc2F)c1
• InChI: InChI=1S/C56H34F4N4/c1-33-5-3-7-39(25-33)45-27-49(59)53(29-47(45)57)63(41-17-9-35(31-61)10-18-41)51-23-15-37-14-22-44-52(24-16-38-13-21-43(51)55(37)56(38)44)64(42-19-11-36(32-62)12-20-42)54-30-48(58)46(28-50(54)60)40-8-4-6-34(2)26-40/h3-30H,1-2H3
• InChIKey: RNHSSQBVCKKLJO-UHFFFAOYSA-N
• XLogP: 15.77
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.91
LogP ≤ 5	15.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile?

The IUPAC name of 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile (CID 88985060) is 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile.

What is the SMILES notation for 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile?

The canonical SMILES for 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile is Cc1cccc(-c2cc(F)c(N(c3ccc(C#N)cc3)c3ccc4ccc5c(N(c6ccc(C#N)cc6)c6cc(F)c(-c7cccc(C)c7)cc6F)ccc6ccc3c4c65)cc2F)c1.

What is the InChIKey of 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile?

The InChIKey is RNHSSQBVCKKLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34F4N4/c1-33-5-3-7-39(25-33)45-27-49(59)53(29-47(45)57)63(41-17-9-35(31-61)10-18-41)51-23-15-37-14-22-44-52(24-16-38-13-21-43(51)55(37)56(38)44)64(42-19-11-36(32-62)12-20-42)54-30-48(58)46(28-50(54)60)40-8-4-6-34(2)26-40/h3-30H,1-2H3.

What are the key properties of 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile?

4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile has a molecular weight of 838.91 g/mol, XLogP of 15.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-methylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-methylphenyl)anilino]benzonitrile is sourced from PubChem (CID 88985060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).