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

C68H38F2N6 — CID 59357839

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

4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile (PubChem CID 59357839) has the molecular formula C68H38F2N6 and a molecular weight of 977.09 g/mol. Its IUPAC name is 4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile
• PubChem CID: 59357839
• Molecular Formula: C68H38F2N6
• Molecular Weight: 977.09 g/mol
• Exact Mass: 976.31
• IUPAC Name: 4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2cc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cc(-c7ccc(C#N)cc7)c(-c7ccc(C#N)cc7)cc6F)ccc6ccc3c4c65)c(F)cc2-c2ccc(C#N)cc2)cc1
• InChI: InChI=1S/C68H38F2N6/c1-74-52-30-24-49(25-31-52)60-39-66(62(70)37-58(60)47-20-14-44(41-72)15-21-47)76(54-10-6-3-7-11-54)64-35-29-51-26-32-55-63(34-28-50-27-33-56(64)68(51)67(50)55)75(53-8-4-2-5-9-53)65-38-59(48-22-16-45(42-73)17-23-48)57(36-61(65)69)46-18-12-43(40-71)13-19-46/h2-39H
• InChIKey: ZPNVXYVICKUDAH-UHFFFAOYSA-N
• XLogP: 18.64
• TPSA: 82.21 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.09
LogP ≤ 5	18.64
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 4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile?

The IUPAC name of 4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile (CID 59357839) is 4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile.

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

The canonical SMILES for 4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile is [C-]#[N+]c1ccc(-c2cc(N(c3ccccc3)c3ccc4ccc5c(N(c6ccccc6)c6cc(-c7ccc(C#N)cc7)c(-c7ccc(C#N)cc7)cc6F)ccc6ccc3c4c65)c(F)cc2-c2ccc(C#N)cc2)cc1.

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

The InChIKey is ZPNVXYVICKUDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38F2N6/c1-74-52-30-24-49(25-31-52)60-39-66(62(70)37-58(60)47-20-14-44(41-72)15-21-47)76(54-10-6-3-7-11-54)64-35-29-51-26-32-55-63(34-28-50-27-33-56(64)68(51)67(50)55)75(53-8-4-2-5-9-53)65-38-59(48-22-16-45(42-73)17-23-48)57(36-61(65)69)46-18-12-43(40-71)13-19-46/h2-39H.

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

4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile has a molecular weight of 977.09 g/mol, XLogP of 18.64, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-cyanophenyl)-5-(N-[6-(N-[4-(4-cyanophenyl)-2-fluoro-5-(4-isocyanophenyl)phenyl]anilino)pyren-1-yl]anilino)-4-fluorophenyl]benzonitrile is sourced from PubChem (CID 59357839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).