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

C66H38F4N4 — CID 88985251

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

4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile (PubChem CID 88985251) has the molecular formula C66H38F4N4 and a molecular weight of 963.05 g/mol. Its IUPAC name is 4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile
• PubChem CID: 88985251
• Molecular Formula: C66H38F4N4
• Molecular Weight: 963.05 g/mol
• Exact Mass: 962.30
• IUPAC Name: 4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile
• SMILES: N#Cc1ccc(N(c2c(F)cc(F)cc2-c2ccc(-c3ccccc3)cc2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5ccc(-c6ccccc6)cc5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C66H38F4N4/c67-51-35-57(47-19-15-45(16-20-47)43-7-3-1-4-8-43)65(59(69)37-51)73(53-27-11-41(39-71)12-28-53)61-33-25-49-24-32-56-62(34-26-50-23-31-55(61)63(49)64(50)56)74(54-29-13-42(40-72)14-30-54)66-58(36-52(68)38-60(66)70)48-21-17-46(18-22-48)44-9-5-2-6-10-44/h1-38H
• InChIKey: QHUQAPJAHVQTBP-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-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile?

The IUPAC name of 4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile (CID 88985251) is 4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile.

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

The canonical SMILES for 4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile is N#Cc1ccc(N(c2c(F)cc(F)cc2-c2ccc(-c3ccccc3)cc2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5ccc(-c6ccccc6)cc5)ccc5ccc2c3c54)cc1.

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

The InChIKey is QHUQAPJAHVQTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H38F4N4/c67-51-35-57(47-19-15-45(16-20-47)43-7-3-1-4-8-43)65(59(69)37-51)73(53-27-11-41(39-71)12-28-53)61-33-25-49-24-32-56-62(34-26-50-23-31-55(61)63(49)64(50)56)74(54-29-13-42(40-72)14-30-54)66-58(36-52(68)38-60(66)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-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile?

4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(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-[2,4-difluoro-6-(4-phenylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-phenylphenyl)anilino]benzonitrile is sourced from PubChem (CID 88985251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).