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

C56H28F4N6 — CID 88985069

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

3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile (PubChem CID 88985069) has the molecular formula C56H28F4N6 and a molecular weight of 860.87 g/mol. Its IUPAC name is 3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
• PubChem CID: 88985069
• Molecular Formula: C56H28F4N6
• Molecular Weight: 860.87 g/mol
• Exact Mass: 860.23
• IUPAC Name: 3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile
• SMILES: N#Cc1ccc(N(c2c(F)cc(F)cc2-c2cccc(C#N)c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5cccc(C#N)c5)ccc5ccc2c3c54)cc1
• InChI: InChI=1S/C56H28F4N6/c57-41-25-47(39-5-1-3-35(23-39)31-63)55(49(59)27-41)65(43-15-7-33(29-61)8-16-43)51-21-13-37-12-20-46-52(22-14-38-11-19-45(51)53(37)54(38)46)66(44-17-9-34(30-62)10-18-44)56-48(26-42(58)28-50(56)60)40-6-2-4-36(24-40)32-64/h1-28H
• InChIKey: WQACPFGOQDBGAK-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 101.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.87
LogP ≤ 5	14.90
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 3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile?

The IUPAC name of 3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile (CID 88985069) is 3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile.

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

The canonical SMILES for 3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile is N#Cc1ccc(N(c2c(F)cc(F)cc2-c2cccc(C#N)c2)c2ccc3ccc4c(N(c5ccc(C#N)cc5)c5c(F)cc(F)cc5-c5cccc(C#N)c5)ccc5ccc2c3c54)cc1.

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

The InChIKey is WQACPFGOQDBGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H28F4N6/c57-41-25-47(39-5-1-3-35(23-39)31-63)55(49(59)27-41)65(43-15-7-33(29-61)8-16-43)51-21-13-37-12-20-46-52(22-14-38-11-19-45(51)53(37)54(38)46)66(44-17-9-34(30-62)10-18-44)56-48(26-42(58)28-50(56)60)40-6-2-4-36(24-40)32-64/h1-28H.

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

3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile has a molecular weight of 860.87 g/mol, XLogP of 14.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-cyano-N-[6-(4-cyano-N-[2-(3-cyanophenyl)-4,6-difluorophenyl]anilino)pyren-1-yl]anilino)-3,5-difluorophenyl]benzonitrile is sourced from PubChem (CID 88985069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).