2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine

C53H31N3O — CID 176755204

About 2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine

2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine (PubChem CID 176755204) has the molecular formula C53H31N3O and a molecular weight of 725.85 g/mol. Its IUPAC name is 2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine
• PubChem CID: 176755204
• Molecular Formula: C53H31N3O
• Molecular Weight: 725.85 g/mol
• Exact Mass: 725.25
• IUPAC Name: 2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine
• SMILES: c1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5oc6c(-c7ccc8c(ccc9ccccc98)c7)c7ccccc7cc6c5c4)n3)ccc2c1
• InChI: InChI=1S/C53H31N3O/c1-3-12-35-27-40(21-17-32(35)9-1)51-54-52(41-22-18-33-10-2-4-13-36(33)28-41)56-53(55-51)42-24-26-48-46(31-42)47-30-37-14-6-8-16-45(37)49(50(47)57-48)39-23-25-44-38(29-39)20-19-34-11-5-7-15-43(34)44/h1-31H
• InChIKey: HYIIZXYBPNHGQY-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.85
LogP ≤ 5	14.20
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 2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine?

The IUPAC name of 2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine (CID 176755204) is 2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine?

The canonical SMILES for 2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine is c1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-c4ccc5oc6c(-c7ccc8c(ccc9ccccc98)c7)c7ccccc7cc6c5c4)n3)ccc2c1.

What is the InChIKey of 2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine?

The InChIKey is HYIIZXYBPNHGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3O/c1-3-12-35-27-40(21-17-32(35)9-1)51-54-52(41-22-18-33-10-2-4-13-36(33)28-41)56-53(55-51)42-24-26-48-46(31-42)47-30-37-14-6-8-16-45(37)49(50(47)57-48)39-23-25-44-38(29-39)20-19-34-11-5-7-15-43(34)44/h1-31H.

What are the key properties of 2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine?

2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine has a molecular weight of 725.85 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dinaphthalen-2-yl-6-(6-phenanthren-2-ylnaphtho[2,3-b][1]benzofuran-2-yl)-1,3,5-triazine is sourced from PubChem (CID 176755204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).