4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile

C58H37N3 — CID 90336207

About 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile

4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile (PubChem CID 90336207) has the molecular formula C58H37N3 and a molecular weight of 775.96 g/mol. Its IUPAC name is 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile
• PubChem CID: 90336207
• Molecular Formula: C58H37N3
• Molecular Weight: 775.96 g/mol
• Exact Mass: 775.30
• IUPAC Name: 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile
• SMILES: N#Cc1ccc(N(c2ccc(-c3ccc4c(-c5cccc6ccccc56)c5ccccc5c(-c5cccc6ccccc56)c4c3)cc2)c2ccc(-c3ccccn3)cc2)cc1
• InChI: InChI=1S/C58H37N3/c59-38-39-22-29-45(30-23-39)61(47-33-26-43(27-34-47)56-21-7-8-36-60-56)46-31-24-40(25-32-46)44-28-35-54-55(37-44)58(51-20-10-14-42-12-2-4-16-49(42)51)53-18-6-5-17-52(53)57(54)50-19-9-13-41-11-1-3-15-48(41)50/h1-37H
• InChIKey: JTVPWBQWXLYIKK-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 39.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.96
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile?

The IUPAC name of 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile (CID 90336207) is 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile.

What is the SMILES notation for 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile?

The canonical SMILES for 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile is N#Cc1ccc(N(c2ccc(-c3ccc4c(-c5cccc6ccccc56)c5ccccc5c(-c5cccc6ccccc56)c4c3)cc2)c2ccc(-c3ccccn3)cc2)cc1.

What is the InChIKey of 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile?

The InChIKey is JTVPWBQWXLYIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3/c59-38-39-22-29-45(30-23-39)61(47-33-26-43(27-34-47)56-21-7-8-36-60-56)46-31-24-40(25-32-46)44-28-35-54-55(37-44)58(51-20-10-14-42-12-2-4-16-49(42)51)53-18-6-5-17-52(53)57(54)50-19-9-13-41-11-1-3-15-48(41)50/h1-37H.

What are the key properties of 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile?

4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile has a molecular weight of 775.96 g/mol, XLogP of 15.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(9,10-dinaphthalen-1-ylanthracen-2-yl)-N-(4-pyridin-2-ylphenyl)anilino]benzonitrile is sourced from PubChem (CID 90336207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).