2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile

C68H38F2N6 — CID 59357904

About 2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile

2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile (PubChem CID 59357904) has the molecular formula C68H38F2N6 and a molecular weight of 977.09 g/mol. Its IUPAC name is 2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile
• PubChem CID: 59357904
• Molecular Formula: C68H38F2N6
• Molecular Weight: 977.09 g/mol
• Exact Mass: 976.31
• IUPAC Name: 2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile
• SMILES: N#Cc1ccccc1-c1cc(-c2ccccc2C#N)c(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(-c6ccccc6C#N)cc(-c6ccccc6C#N)c5F)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C68H38F2N6/c69-67-59(55-25-13-9-17-47(55)41-73)35-49(53-23-11-7-15-45(53)39-71)37-63(67)75(51-19-3-1-4-20-51)61-33-29-43-28-32-58-62(34-30-44-27-31-57(61)65(43)66(44)58)76(52-21-5-2-6-22-52)64-38-50(54-24-12-8-16-46(54)40-72)36-60(68(64)70)56-26-14-10-18-48(56)42-74/h1-38H
• InChIKey: MYNYTRIMNDPHRZ-UHFFFAOYSA-N
• XLogP: 17.96
• TPSA: 101.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.09
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile?

The IUPAC name of 2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile (CID 59357904) is 2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile.

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

The canonical SMILES for 2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile is N#Cc1ccccc1-c1cc(-c2ccccc2C#N)c(F)c(N(c2ccccc2)c2ccc3ccc4c(N(c5ccccc5)c5cc(-c6ccccc6C#N)cc(-c6ccccc6C#N)c5F)ccc5ccc2c3c54)c1.

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

The InChIKey is MYNYTRIMNDPHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38F2N6/c69-67-59(55-25-13-9-17-47(55)41-73)35-49(53-23-11-7-15-45(53)39-71)37-63(67)75(51-19-3-1-4-20-51)61-33-29-43-28-32-58-62(34-30-44-27-31-57(61)65(43)66(44)58)76(52-21-5-2-6-22-52)64-38-50(54-24-12-8-16-46(54)40-72)36-60(68(64)70)56-26-14-10-18-48(56)42-74/h1-38H.

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

2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile has a molecular weight of 977.09 g/mol, XLogP of 17.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(N-[6-(N-[3,5-bis(2-cyanophenyl)-2-fluorophenyl]anilino)pyren-1-yl]anilino)-5-(2-cyanophenyl)-4-fluorophenyl]benzonitrile is sourced from PubChem (CID 59357904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).