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

C45H27N3O — CID 163627854

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

2-naphthalen-2-yl-4-(4-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (PubChem CID 163627854) has the molecular formula C45H27N3O and a molecular weight of 625.73 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-(4-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-(4-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 163627854
• Molecular Formula: C45H27N3O
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.22
• IUPAC Name: 2-naphthalen-2-yl-4-(4-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc(-c4cc5ccccc5c5ccccc45)c4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C45H27N3O/c1-2-13-29(14-3-1)43-46-44(32-23-22-28-12-4-5-15-30(28)26-32)48-45(47-43)38-25-24-36(42-41(38)37-20-10-11-21-40(37)49-42)39-27-31-16-6-7-17-33(31)34-18-8-9-19-35(34)39/h1-27H
• InChIKey: NMEJDIOCQXQMJH-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-naphthalen-2-yl-4-(4-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-naphthalen-2-yl-4-(4-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine (CID 163627854) is 2-naphthalen-2-yl-4-(4-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-naphthalen-2-yl-4-(4-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc(-c4cc5ccccc5c5ccccc45)c4oc5ccccc5c34)n2)cc1.

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

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

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

2-naphthalen-2-yl-4-(4-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-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-naphthalen-2-yl-4-(4-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163627854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).