2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile

C68H38F2N6 — CID 59357710

About 2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile

2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile (PubChem CID 59357710) has the molecular formula C68H38F2N6 and a molecular weight of 977.09 g/mol. Its IUPAC name is 2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile
• PubChem CID: 59357710
• Molecular Formula: C68H38F2N6
• Molecular Weight: 977.09 g/mol
• Exact Mass: 976.31
• IUPAC Name: 2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccccc1-c1cc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5c(F)cc(-c6ccccc6C#N)cc5-c5ccccc5[N+]#[C-])ccc5ccc2c3c54)c(-c2ccccc2C#N)c1
• InChI: InChI=1S/C68H38F2N6/c1-73-61-27-15-13-25-53(61)48-38-57(52-24-12-10-18-46(52)42-72)67(60(70)40-48)75(49-19-5-3-6-20-49)63-35-31-43-30-34-56-64(36-32-44-29-33-55(63)65(43)66(44)56)76(50-21-7-4-8-22-50)68-58(54-26-14-16-28-62(54)74-2)37-47(39-59(68)69)51-23-11-9-17-45(51)41-71/h3-40H
• InChIKey: NYQRPQNLXGLCPJ-UHFFFAOYSA-N
• XLogP: 19.31
• TPSA: 62.78 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.09
LogP ≤ 5	19.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile?

The IUPAC name of 2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile (CID 59357710) is 2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile.

What is the SMILES notation for 2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile?

The canonical SMILES for 2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile is [C-]#[N+]c1ccccc1-c1cc(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5c(F)cc(-c6ccccc6C#N)cc5-c5ccccc5[N+]#[C-])ccc5ccc2c3c54)c(-c2ccccc2C#N)c1.

What is the InChIKey of 2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile?

The InChIKey is NYQRPQNLXGLCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38F2N6/c1-73-61-27-15-13-25-53(61)48-38-57(52-24-12-10-18-46(52)42-72)67(60(70)40-48)75(49-19-5-3-6-20-49)63-35-31-43-30-34-56-64(36-32-44-29-33-55(63)65(43)66(44)56)76(50-21-7-4-8-22-50)68-58(54-26-14-16-28-62(54)74-2)37-47(39-59(68)69)51-23-11-9-17-45(51)41-71/h3-40H.

What are the key properties of 2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile?

2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile has a molecular weight of 977.09 g/mol, XLogP of 19.31, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(N-[6-(N-[2-(2-cyanophenyl)-6-fluoro-4-(2-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-3-fluoro-5-(2-isocyanophenyl)phenyl]benzonitrile is sourced from PubChem (CID 59357710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).