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

C49H29N3O — CID 170213535

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

2,4-diphenyl-6-(6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine (PubChem CID 170213535) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 2,4-diphenyl-6-(6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-(6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine
• PubChem CID: 170213535
• Molecular Formula: C49H29N3O
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.23
• IUPAC Name: 2,4-diphenyl-6-(6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5ccc6c7ccccc7c7ccccc7c6c5)c5ccccc5cc34)n2)cc1
• InChI: InChI=1S/C49H29N3O/c1-3-14-30(15-4-1)47-50-48(31-16-5-2-6-17-31)52-49(51-47)41-25-13-24-40-43-28-32-18-7-8-19-34(32)44(46(43)53-45(40)41)33-26-27-39-37-22-10-9-20-35(37)36-21-11-12-23-38(36)42(39)29-33/h1-29H
• InChIKey: GPEMYEAOEIFKDR-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	13.05
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-diphenyl-6-(6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-(6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine (CID 170213535) is 2,4-diphenyl-6-(6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine.

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

The canonical SMILES for 2,4-diphenyl-6-(6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5ccc6c7ccccc7c7ccccc7c6c5)c5ccccc5cc34)n2)cc1.

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

The InChIKey is GPEMYEAOEIFKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-3-14-30(15-4-1)47-50-48(31-16-5-2-6-17-31)52-49(51-47)41-25-13-24-40-43-28-32-18-7-8-19-34(32)44(46(43)53-45(40)41)33-26-27-39-37-22-10-9-20-35(37)36-21-11-12-23-38(36)42(39)29-33/h1-29H.

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

2,4-diphenyl-6-(6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine has a molecular weight of 675.79 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-(6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-4-yl)-1,3,5-triazine is sourced from PubChem (CID 170213535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).