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

C66H38F4N4 — CID 88985196

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

4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile (PubChem CID 88985196) has the molecular formula C66H38F4N4 and a molecular weight of 963.05 g/mol. Its IUPAC name is 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile
• PubChem CID: 88985196
• Molecular Formula: C66H38F4N4
• Molecular Weight: 963.05 g/mol
• Exact Mass: 962.30
• IUPAC Name: 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile
• SMILES: N#Cc1ccc(N(c2cc(F)c(-c3ccc(-c4ccccc4)cc3)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(F)c(-c6ccc(-c7ccccc7)cc6)cc5F)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C66H38F4N4/c67-57-37-63(59(69)35-55(57)47-19-15-45(16-20-47)43-7-3-1-4-8-43)73(51-27-11-41(39-71)12-28-51)61-33-25-49-24-32-54-62(34-26-50-23-31-53(61)65(49)66(50)54)74(52-29-13-42(40-72)14-30-52)64-38-58(68)56(36-60(64)70)48-21-17-46(18-22-48)44-9-5-2-6-10-44/h1-38H
• InChIKey: KHNKFSBXTHAGQU-UHFFFAOYSA-N
• XLogP: 18.49
• TPSA: 54.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.05
LogP ≤ 5	18.49
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-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile?

The IUPAC name of 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile (CID 88985196) is 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile.

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

The canonical SMILES for 4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile is N#Cc1ccc(N(c2cc(F)c(-c3ccc(-c4ccccc4)cc3)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(F)c(-c6ccc(-c7ccccc7)cc6)cc5F)ccc5ccc2c3c54)cc1.

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

The InChIKey is KHNKFSBXTHAGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38F4N4/c67-57-37-63(59(69)35-55(57)47-19-15-45(16-20-47)43-7-3-1-4-8-43)73(51-27-11-41(39-71)12-28-51)61-33-25-49-24-32-54-62(34-26-50-23-31-53(61)65(49)66(50)54)74(52-29-13-42(40-72)14-30-52)64-38-58(68)56(36-60(64)70)48-21-17-46(18-22-48)44-9-5-2-6-10-44/h1-38H.

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

4-[N-[6-(4-cyano-N-[2,5-difluoro-4-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile has a molecular weight of 963.05 g/mol, XLogP of 18.49, 10 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-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,5-difluoro-4-(4-phenylphenyl)anilino]benzonitrile is sourced from PubChem (CID 88985196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).