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

C56H34F4N4 — CID 88985122

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

4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-methylphenyl)anilino]benzonitrile (PubChem CID 88985122) has the molecular formula C56H34F4N4 and a molecular weight of 838.91 g/mol. Its IUPAC name is 4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-methylphenyl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-methylphenyl)anilino]benzonitrile
• PubChem CID: 88985122
• Molecular Formula: C56H34F4N4
• Molecular Weight: 838.91 g/mol
• Exact Mass: 838.27
• IUPAC Name: 4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-methylphenyl)anilino]benzonitrile
• SMILES: Cc1ccc(-c2cc(F)cc(F)c2N(c2ccc(C#N)cc2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5ccc(C)cc5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C56H34F4N4/c1-33-3-11-37(12-4-33)47-27-41(57)29-49(59)55(47)63(43-19-7-35(31-61)8-20-43)51-25-17-39-16-24-46-52(26-18-40-15-23-45(51)53(39)54(40)46)64(44-21-9-36(32-62)10-22-44)56-48(28-42(58)30-50(56)60)38-13-5-34(2)6-14-38/h3-30H,1-2H3
• InChIKey: ONFKORQCGCKHAY-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-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-methylphenyl)anilino]benzonitrile?

The IUPAC name of 4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-methylphenyl)anilino]benzonitrile (CID 88985122) is 4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-methylphenyl)anilino]benzonitrile.

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

The canonical SMILES for 4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-methylphenyl)anilino]benzonitrile is Cc1ccc(-c2cc(F)cc(F)c2N(c2ccc(C#N)cc2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5ccc(C)cc5)ccc5ccc2c3c54)cc1.

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

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

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

4-[N-[6-(4-cyano-N-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-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-[2,4-difluoro-6-(4-methylphenyl)phenyl]anilino)pyren-1-yl]-2,4-difluoro-6-(4-methylphenyl)anilino]benzonitrile is sourced from PubChem (CID 88985122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).