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

C45H27N3O — CID 166742412

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

2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (PubChem CID 166742412) has the molecular formula C45H27N3O and a molecular weight of 625.73 g/mol. Its IUPAC name is 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 166742412
• Molecular Formula: C45H27N3O
• Molecular Weight: 625.73 g/mol
• Exact Mass: 625.22
• IUPAC Name: 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccc4ccc5ccccc5c4c3)nc(-c3cccc4oc5ccc(-c6ccc7ccccc7c6)cc5c34)n2)cc1
• InChI: InChI=1S/C45H27N3O/c1-2-11-31(12-3-1)43-46-44(35-22-20-30-19-18-29-10-6-7-14-36(29)38(30)27-35)48-45(47-43)37-15-8-16-41-42(37)39-26-34(23-24-40(39)49-41)33-21-17-28-9-4-5-13-32(28)25-33/h1-27H
• InChIKey: JRMDFYITTNGLLX-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-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine (CID 166742412) is 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc4ccc5ccccc5c4c3)nc(-c3cccc4oc5ccc(-c6ccc7ccccc7c6)cc5c34)n2)cc1.

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

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

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

2-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-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-(8-naphthalen-2-yldibenzofuran-1-yl)-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 166742412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).