4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile

C57H36N2 — CID 90336290

About 4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile

4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile (PubChem CID 90336290) has the molecular formula C57H36N2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile
• PubChem CID: 90336290
• Molecular Formula: C57H36N2
• Molecular Weight: 748.93 g/mol
• Exact Mass: 748.29
• IUPAC Name: 4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile
• SMILES: N#Cc1ccc(N(c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc2)c2ccc3ccccc3c2)cc1
• InChI: InChI=1S/C57H36N2/c58-37-38-17-27-49(28-18-38)59(51-31-25-41-11-3-6-14-45(41)35-51)50-29-23-42(24-30-50)46-26-32-54-55(36-46)57(48-22-20-40-10-2-5-13-44(40)34-48)53-16-8-7-15-52(53)56(54)47-21-19-39-9-1-4-12-43(39)33-47/h1-36H
• InChIKey: UGGRCZVSMDSJDR-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 27.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.93
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile?

The IUPAC name of 4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile (CID 90336290) is 4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile.

What is the SMILES notation for 4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile?

The canonical SMILES for 4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile is N#Cc1ccc(N(c2ccc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)cc2)c2ccc3ccccc3c2)cc1.

What is the InChIKey of 4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile?

The InChIKey is UGGRCZVSMDSJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2/c58-37-38-17-27-49(28-18-38)59(51-31-25-41-11-3-6-14-45(41)35-51)50-29-23-42(24-30-50)46-26-32-54-55(36-46)57(48-22-20-40-10-2-5-13-44(40)34-48)53-16-8-7-15-52(53)56(54)47-21-19-39-9-1-4-12-43(39)33-47/h1-36H.

What are the key properties of 4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile?

4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile has a molecular weight of 748.93 g/mol, XLogP of 15.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-naphthalen-2-ylanilino]benzonitrile is sourced from PubChem (CID 90336290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).