4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile

C46H28N2 — CID 70958881

About 4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile

4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile (PubChem CID 70958881) has the molecular formula C46H28N2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile
• PubChem CID: 70958881
• Molecular Formula: C46H28N2
• Molecular Weight: 608.74 g/mol
• Exact Mass: 608.23
• IUPAC Name: 4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3cc(-c4cccc5ccccc45)c4cc(-c5cccc6ccccc56)c5ccccc5c4n3)cc2)cc1
• InChI: InChI=1S/C46H28N2/c47-29-30-19-21-31(22-20-30)32-23-25-35(26-24-32)45-28-43(39-18-8-12-34-10-2-4-14-37(34)39)44-27-42(40-15-5-6-16-41(40)46(44)48-45)38-17-7-11-33-9-1-3-13-36(33)38/h1-28H
• InChIKey: SEEWPMCIBZKYQW-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 36.68 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.74
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile?

The IUPAC name of 4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile (CID 70958881) is 4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile.

What is the SMILES notation for 4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile?

The canonical SMILES for 4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3cc(-c4cccc5ccccc45)c4cc(-c5cccc6ccccc56)c5ccccc5c4n3)cc2)cc1.

What is the InChIKey of 4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile?

The InChIKey is SEEWPMCIBZKYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2/c47-29-30-19-21-31(22-20-30)32-23-25-35(26-24-32)45-28-43(39-18-8-12-34-10-2-4-14-37(34)39)44-27-42(40-15-5-6-16-41(40)46(44)48-45)38-17-7-11-33-9-1-3-13-36(33)38/h1-28H.

What are the key properties of 4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile?

4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile has a molecular weight of 608.74 g/mol, XLogP of 12.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,6-dinaphthalen-1-ylbenzo[h]quinolin-2-yl)phenyl]benzonitrile is sourced from PubChem (CID 70958881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).