2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine

C49H29N3O — CID 174208468

About 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine

2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine (PubChem CID 174208468) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine
• PubChem CID: 174208468
• Molecular Formula: C49H29N3O
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.23
• IUPAC Name: 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine
• SMILES: c1ccc(-c2cccc3cc(-c4nc(-c5ccc6cc7c(cc6c5)oc5ccccc57)nc(-c5ccc6ccc7ccccc7c6c5)n4)ccc23)cc1
• InChI: InChI=1S/C49H29N3O/c1-2-9-30(10-3-1)39-15-8-12-34-25-36(23-24-41(34)39)48-50-47(35-22-20-33-27-44-42-14-6-7-16-45(42)53-46(44)29-38(33)26-35)51-49(52-48)37-21-19-32-18-17-31-11-4-5-13-40(31)43(32)28-37/h1-29H
• InChIKey: IXPLGQMMCUIENP-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-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine?

The IUPAC name of 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine (CID 174208468) is 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine?

The canonical SMILES for 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine is c1ccc(-c2cccc3cc(-c4nc(-c5ccc6cc7c(cc6c5)oc5ccccc57)nc(-c5ccc6ccc7ccccc7c6c5)n4)ccc23)cc1.

What is the InChIKey of 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine?

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

What are the key properties of 2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine?

2-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-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-naphtho[3,2-b][1]benzofuran-8-yl-4-phenanthren-3-yl-6-(5-phenylnaphthalen-2-yl)-1,3,5-triazine is sourced from PubChem (CID 174208468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).