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

C54H28F6N4 — CID 88985213

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

4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-fluorophenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-fluorophenyl)anilino]benzonitrile (PubChem CID 88985213) has the molecular formula C54H28F6N4 and a molecular weight of 846.83 g/mol. Its IUPAC name is 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-fluorophenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-fluorophenyl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-fluorophenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-fluorophenyl)anilino]benzonitrile
• PubChem CID: 88985213
• Molecular Formula: C54H28F6N4
• Molecular Weight: 846.83 g/mol
• Exact Mass: 846.22
• IUPAC Name: 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-fluorophenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-fluorophenyl)anilino]benzonitrile
• SMILES: N#Cc1ccc(N(c2cc(F)c(-c3cccc(F)c3)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(F)c(-c6cccc(F)c6)cc5F)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C54H28F6N4/c55-37-5-1-3-35(23-37)43-25-47(59)51(27-45(43)57)63(39-15-7-31(29-61)8-16-39)49-21-13-33-12-20-42-50(22-14-34-11-19-41(49)53(33)54(34)42)64(40-17-9-32(30-62)10-18-40)52-28-46(58)44(26-48(52)60)36-4-2-6-38(56)24-36/h1-28H
• InChIKey: VRTFLICSOXLOLS-UHFFFAOYSA-N
• XLogP: 15.44
• 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	846.83
LogP ≤ 5	15.44
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-fluorophenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-fluorophenyl)anilino]benzonitrile?

The IUPAC name of 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-fluorophenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-fluorophenyl)anilino]benzonitrile (CID 88985213) is 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-fluorophenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-fluorophenyl)anilino]benzonitrile.

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

The canonical SMILES for 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-fluorophenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-fluorophenyl)anilino]benzonitrile is N#Cc1ccc(N(c2cc(F)c(-c3cccc(F)c3)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(F)c(-c6cccc(F)c6)cc5F)ccc5ccc2c3c54)cc1.

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

The InChIKey is VRTFLICSOXLOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28F6N4/c55-37-5-1-3-35(23-37)43-25-47(59)51(27-45(43)57)63(39-15-7-31(29-61)8-16-39)49-21-13-33-12-20-42-50(22-14-34-11-19-41(49)53(33)54(34)42)64(40-17-9-32(30-62)10-18-40)52-28-46(58)44(26-48(52)60)36-4-2-6-38(56)24-36/h1-28H.

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

4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(3-fluorophenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-fluorophenyl)anilino]benzonitrile has a molecular weight of 846.83 g/mol, XLogP of 15.44, 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-fluorophenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(3-fluorophenyl)anilino]benzonitrile is sourced from PubChem (CID 88985213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).