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

C51H29N3O2 — CID 176616896

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

2-dibenzofuran-4-yl-4-(4-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 176616896) has the molecular formula C51H29N3O2 and a molecular weight of 715.81 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-(4-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-4-(4-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 176616896
• Molecular Formula: C51H29N3O2
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.23
• IUPAC Name: 2-dibenzofuran-4-yl-4-(4-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: c1ccc2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)nc(-c5cccc6c5oc5ccccc56)n4)c4c3oc3ccccc34)cccc2c1
• InChI: InChI=1S/C51H29N3O2/c1-3-16-32-30(13-1)15-11-22-35(32)39-27-28-41(46-40-21-8-10-26-45(40)56-48(39)46)49-52-50(42-24-12-23-38-37-20-7-9-25-44(37)55-47(38)42)54-51(53-49)43-29-31-14-2-4-17-33(31)34-18-5-6-19-36(34)43/h1-29H
• InChIKey: BQTNMWKEOGDQIY-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.81
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-dibenzofuran-4-yl-4-(4-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine (CID 176616896) is 2-dibenzofuran-4-yl-4-(4-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-4-yl-4-(4-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine is c1ccc2c(-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)nc(-c5cccc6c5oc5ccccc56)n4)c4c3oc3ccccc34)cccc2c1.

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

The InChIKey is BQTNMWKEOGDQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N3O2/c1-3-16-32-30(13-1)15-11-22-35(32)39-27-28-41(46-40-21-8-10-26-45(40)56-48(39)46)49-52-50(42-24-12-23-38-37-20-7-9-25-44(37)55-47(38)42)54-51(53-49)43-29-31-14-2-4-17-33(31)34-18-5-6-19-36(34)43/h1-29H.

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

2-dibenzofuran-4-yl-4-(4-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 715.81 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-4-(4-naphthalen-1-yldibenzofuran-1-yl)-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 176616896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).