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

C45H27N3O — CID 170213128

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

2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 170213128) 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-2-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 170213128
• 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-2-yl)-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4oc5c(-c6cc7ccccc7c7ccccc67)c6ccccc6cc5c4c3)n2)cc1
• InChI: InChI=1S/C45H27N3O/c1-3-13-28(14-4-1)43-46-44(29-15-5-2-6-16-29)48-45(47-43)32-23-24-40-37(27-32)39-26-31-18-8-10-20-34(31)41(42(39)49-40)38-25-30-17-7-9-19-33(30)35-21-11-12-22-36(35)38/h1-27H
• InChIKey: CNFBJAVZVWVBTI-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-2-yl)-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine (CID 170213128) is 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4oc5c(-c6cc7ccccc7c7ccccc67)c6ccccc6cc5c4c3)n2)cc1.

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

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

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

2-(6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-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-2-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 170213128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).