2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine

C45H27N3O — CID 170213533

About 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine

2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 170213533) has the molecular formula C45H27N3O and a molecular weight of 625.73 g/mol. Its IUPAC name is 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 170213533
• Molecular Formula: C45H27N3O
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.22
• IUPAC Name: 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5cc6ccccc6c6ccccc56)c5ccccc5cc34)n2)cc1
• InChI: InChI=1S/C45H27N3O/c1-3-14-28(15-4-1)43-46-44(29-16-5-2-6-17-29)48-45(47-43)37-25-13-24-36-39-27-31-19-8-10-21-33(31)40(42(39)49-41(36)37)38-26-30-18-7-9-20-32(30)34-22-11-12-23-35(34)38/h1-27H
• InChIKey: YETWHQHMNPVFKZ-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.73
LogP ≤ 5	11.90
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-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine (CID 170213533) is 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5cc6ccccc6c6ccccc56)c5ccccc5cc34)n2)cc1.

What is the InChIKey of 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine?

The InChIKey is YETWHQHMNPVFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N3O/c1-3-14-28(15-4-1)43-46-44(29-16-5-2-6-17-29)48-45(47-43)37-25-13-24-36-39-27-31-19-8-10-21-33(31)40(42(39)49-41(36)37)38-26-30-18-7-9-20-32(30)34-22-11-12-23-35(34)38/h1-27H.

What are the key properties of 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine?

2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 625.73 g/mol, XLogP of 11.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-4-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 170213533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).