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

C112H68F8N8 — CID 159799525

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

4-[N-[6-(N-[2,4-difluoro-5-(3-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(3-methylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(4-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-methylphenyl)anilino]benzonitrile (PubChem CID 159799525) has the molecular formula C112H68F8N8 and a molecular weight of 1677.82 g/mol. Its IUPAC name is 4-[N-[6-(N-[2,4-difluoro-5-(3-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(3-methylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(4-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-methylphenyl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[N-[6-(N-[2,4-difluoro-5-(3-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(3-methylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(4-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-methylphenyl)anilino]benzonitrile
• PubChem CID: 159799525
• Molecular Formula: C112H68F8N8
• Molecular Weight: 1677.82 g/mol
• Exact Mass: 1676.54
• IUPAC Name: 4-[N-[6-(N-[2,4-difluoro-5-(3-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(3-methylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(4-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-methylphenyl)anilino]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2cc(-c3ccc(C)cc3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6ccc(C)cc6)c(F)cc5F)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2cc(-c3cccc(C)c3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6cccc(C)c6)c(F)cc5F)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/2C56H34F4N4/c1-33-4-10-36(11-5-33)45-28-53(49(59)30-47(45)57)63(41-20-8-35(32-61)9-21-41)51-26-16-38-15-25-44-52(27-17-39-14-24-43(51)55(38)56(39)44)64(42-22-18-40(62-3)19-23-42)54-29-46(48(58)31-50(54)60)37-12-6-34(2)7-13-37;1-33-6-4-8-38(26-33)45-28-53(49(59)30-47(45)57)63(41-18-10-35(32-61)11-19-41)51-24-14-36-13-23-44-52(25-15-37-12-22-43(51)55(36)56(37)44)64(42-20-16-40(62-3)17-21-42)54-29-46(48(58)31-50(54)60)39-9-5-7-34(2)27-39/h2*4-31H,1-2H3
• InChIKey: NJPKPBSPXXCMGB-UHFFFAOYSA-N
• XLogP: 32.91
• TPSA: 69.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1677.82
LogP ≤ 5	32.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[N-[6-(N-[2,4-difluoro-5-(3-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(3-methylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(4-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-methylphenyl)anilino]benzonitrile (CID 159799525) is 4-[N-[6-(N-[2,4-difluoro-5-(3-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(3-methylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(4-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-methylphenyl)anilino]benzonitrile.

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

The canonical SMILES for 4-[N-[6-(N-[2,4-difluoro-5-(3-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(3-methylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(4-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-methylphenyl)anilino]benzonitrile is [C-]#[N+]c1ccc(N(c2cc(-c3ccc(C)cc3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6ccc(C)cc6)c(F)cc5F)ccc5ccc2c3c54)cc1.[C-]#[N+]c1ccc(N(c2cc(-c3cccc(C)c3)c(F)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(-c6cccc(C)c6)c(F)cc5F)ccc5ccc2c3c54)cc1.

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

The InChIKey is NJPKPBSPXXCMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C56H34F4N4/c1-33-4-10-36(11-5-33)45-28-53(49(59)30-47(45)57)63(41-20-8-35(32-61)9-21-41)51-26-16-38-15-25-44-52(27-17-39-14-24-43(51)55(38)56(39)44)64(42-22-18-40(62-3)19-23-42)54-29-46(48(58)31-50(54)60)37-12-6-34(2)7-13-37;1-33-6-4-8-38(26-33)45-28-53(49(59)30-47(45)57)63(41-18-10-35(32-61)11-19-41)51-24-14-36-13-23-44-52(25-15-37-12-22-43(51)55(36)56(37)44)64(42-20-16-40(62-3)17-21-42)54-29-46(48(58)31-50(54)60)39-9-5-7-34(2)27-39/h2*4-31H,1-2H3.

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

4-[N-[6-(N-[2,4-difluoro-5-(3-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(3-methylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(4-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-methylphenyl)anilino]benzonitrile has a molecular weight of 1677.82 g/mol, XLogP of 32.91, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[N-[6-(N-[2,4-difluoro-5-(3-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(3-methylphenyl)anilino]benzonitrile;4-[N-[6-(N-[2,4-difluoro-5-(4-methylphenyl)phenyl]-4-isocyanoanilino)pyren-1-yl]-2,4-difluoro-5-(4-methylphenyl)anilino]benzonitrile is sourced from PubChem (CID 159799525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).