3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline

C48H30N4 — CID 146185305

About 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline

3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline (PubChem CID 146185305) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline.

Molecular Properties

• Compound Name: 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline
• PubChem CID: 146185305
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cc3)nc3ccc4ccccc4c23)cc1
• InChI: InChI=1S/C48H30N4/c1-2-12-33(13-3-1)42-30-44(49-43-27-26-34-14-8-9-17-41(34)45(42)43)35-20-22-36(23-21-35)46-50-47(39-24-18-31-10-4-6-15-37(31)28-39)52-48(51-46)40-25-19-32-11-5-7-16-38(32)29-40/h1-30H
• InChIKey: VKPNWKMNWZECKK-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline?

The IUPAC name of 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline (CID 146185305) is 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline.

What is the SMILES notation for 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline?

The canonical SMILES for 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline is c1ccc(-c2cc(-c3ccc(-c4nc(-c5ccc6ccccc6c5)nc(-c5ccc6ccccc6c5)n4)cc3)nc3ccc4ccccc4c23)cc1.

What is the InChIKey of 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline?

The InChIKey is VKPNWKMNWZECKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-2-12-33(13-3-1)42-30-44(49-43-27-26-34-14-8-9-17-41(34)45(42)43)35-20-22-36(23-21-35)46-50-47(39-24-18-31-10-4-6-15-37(31)28-39)52-48(51-46)40-25-19-32-11-5-7-16-38(32)29-40/h1-30H.

What are the key properties of 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline?

3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline has a molecular weight of 662.80 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[f]quinoline is sourced from PubChem (CID 146185305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).