2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine

C49H29N3O — CID 166742425

About 2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine

2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 166742425) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 166742425
• Molecular Formula: C49H29N3O
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.23
• IUPAC Name: 2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: c1ccc2cc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cccc5oc6ccc(-c7cccc8ccccc78)cc6c45)n3)ccc2c1
• InChI: InChI=1S/C49H29N3O/c1-2-13-32-27-35(24-23-30(32)11-1)47-50-48(52-49(51-47)42-28-33-14-4-6-17-38(33)39-18-7-8-19-40(39)42)41-21-10-22-45-46(41)43-29-34(25-26-44(43)53-45)37-20-9-15-31-12-3-5-16-36(31)37/h1-29H
• InChIKey: QGVZEUSECCYMIV-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-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine (CID 166742425) is 2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine.

What is the SMILES notation for 2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine?

The canonical SMILES for 2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine is c1ccc2cc(-c3nc(-c4cc5ccccc5c5ccccc45)nc(-c4cccc5oc6ccc(-c7cccc8ccccc78)cc6c45)n3)ccc2c1.

What is the InChIKey of 2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine?

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

What are the key properties of 2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine?

2-naphthalen-2-yl-4-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-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-(8-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 166742425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).