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

C49H29N3O — CID 171755430

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

2-naphthalen-2-yl-4-phenanthren-9-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine (PubChem CID 171755430) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-phenanthren-9-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-phenanthren-9-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine
• PubChem CID: 171755430
• Molecular Formula: C49H29N3O
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.23
• IUPAC Name: 2-naphthalen-2-yl-4-phenanthren-9-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cc5ccccc5c5ccccc45)n3)c3c2oc2cc4ccccc4cc23)cc1
• InChI: InChI=1S/C49H29N3O/c1-2-13-31(14-3-1)38-24-25-41(45-43-27-33-16-6-7-17-34(33)29-44(43)53-46(38)45)48-50-47(36-23-22-30-12-4-5-15-32(30)26-36)51-49(52-48)42-28-35-18-8-9-19-37(35)39-20-10-11-21-40(39)42/h1-29H
• InChIKey: GFHMBLCQXQDNID-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-naphthalen-2-yl-4-phenanthren-9-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine?

The IUPAC name of 2-naphthalen-2-yl-4-phenanthren-9-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine (CID 171755430) is 2-naphthalen-2-yl-4-phenanthren-9-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-naphthalen-2-yl-4-phenanthren-9-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cc5ccccc5c5ccccc45)n3)c3c2oc2cc4ccccc4cc23)cc1.

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

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

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

2-naphthalen-2-yl-4-phenanthren-9-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-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-naphthalen-2-yl-4-phenanthren-9-yl-6-(4-phenylnaphtho[2,3-b][1]benzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 171755430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).