2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile

C56H28F4N6 — CID 58099452

About 2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile

2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile (PubChem CID 58099452) has the molecular formula C56H28F4N6 and a molecular weight of 860.87 g/mol. Its IUPAC name is 2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
• PubChem CID: 58099452
• Molecular Formula: C56H28F4N6
• Molecular Weight: 860.87 g/mol
• Exact Mass: 860.23
• IUPAC Name: 2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(N(c2c(F)cc(F)cc2-c2ccccc2C#N)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5ccccc5C#N)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C56H28F4N6/c1-64-40-16-20-42(21-17-40)66(56-48(27-39(58)29-50(56)60)44-9-5-3-7-37(44)32-63)52-25-15-35-12-22-45-51(24-14-34-13-23-46(52)54(35)53(34)45)65(41-18-10-33(30-61)11-19-41)55-47(26-38(57)28-49(55)59)43-8-4-2-6-36(43)31-62/h2-29H
• InChIKey: ZNBHWILFOLEQEW-UHFFFAOYSA-N
• XLogP: 15.58
• TPSA: 82.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.87
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile?

The IUPAC name of 2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile (CID 58099452) is 2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile.

What is the SMILES notation for 2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile?

The canonical SMILES for 2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile is [C-]#[N+]c1ccc(N(c2c(F)cc(F)cc2-c2ccccc2C#N)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5ccccc5C#N)ccc5ccc2c3c54)cc1.

What is the InChIKey of 2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile?

The InChIKey is ZNBHWILFOLEQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28F4N6/c1-64-40-16-20-42(21-17-40)66(56-48(27-39(58)29-50(56)60)44-9-5-3-7-37(44)32-63)52-25-15-35-12-22-45-51(24-14-34-13-23-46(52)54(35)53(34)45)65(41-18-10-33(30-61)11-19-41)55-47(26-38(57)28-49(55)59)43-8-4-2-6-36(43)31-62/h2-29H.

What are the key properties of 2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile?

2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile has a molecular weight of 860.87 g/mol, XLogP of 15.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-cyano-N-[6-(N-[2-(2-cyanophenyl)-4,6-difluorophenyl]-4-isocyanoanilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile is sourced from PubChem (CID 58099452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).