4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile

C58H38F4N4 — CID 58099514

About 4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile

4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile (PubChem CID 58099514) has the molecular formula C58H38F4N4 and a molecular weight of 866.96 g/mol. Its IUPAC name is 4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile
• PubChem CID: 58099514
• Molecular Formula: C58H38F4N4
• Molecular Weight: 866.96 g/mol
• Exact Mass: 866.30
• IUPAC Name: 4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2cc(F)c(-c3cc(C)ccc3C)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(F)c(-c6cc(C)ccc6C)cc5F)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C58H38F4N4/c1-33-6-8-35(3)45(26-33)47-28-51(61)55(30-49(47)59)65(41-18-10-37(32-63)11-19-41)53-24-14-38-13-23-44-54(25-15-39-12-22-43(53)57(38)58(39)44)66(42-20-16-40(64-5)17-21-42)56-31-50(60)48(29-52(56)62)46-27-34(2)7-9-36(46)4/h6-31H,1-4H3
• InChIKey: LDFRPYZLUISRJU-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 34.63 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.96
LogP ≤ 5	17.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile?

The IUPAC name of 4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile (CID 58099514) is 4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile.

What is the SMILES notation for 4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile?

The canonical SMILES for 4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile is [C-]#[N+]c1ccc(N(c2cc(F)c(-c3cc(C)ccc3C)cc2F)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5cc(F)c(-c6cc(C)ccc6C)cc5F)ccc5ccc2c3c54)cc1.

What is the InChIKey of 4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile?

The InChIKey is LDFRPYZLUISRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38F4N4/c1-33-6-8-35(3)45(26-33)47-28-51(61)55(30-49(47)59)65(41-18-10-37(32-63)11-19-41)53-24-14-38-13-23-44-54(25-15-39-12-22-43(53)57(38)58(39)44)66(42-20-16-40(64-5)17-21-42)56-31-50(60)48(29-52(56)62)46-27-34(2)7-9-36(46)4/h6-31H,1-4H3.

What are the key properties of 4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile?

4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile has a molecular weight of 866.96 g/mol, XLogP of 17.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,5-dimethylphenyl)-N-[6-(N-[4-(2,5-dimethylphenyl)-2,5-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]-2,5-difluoroanilino]benzonitrile is sourced from PubChem (CID 58099514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).