2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

C60H35N3O — CID 169278943

About 2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine

2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (PubChem CID 169278943) has the molecular formula C60H35N3O and a molecular weight of 813.96 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
• PubChem CID: 169278943
• Molecular Formula: C60H35N3O
• Molecular Weight: 813.96 g/mol
• Exact Mass: 813.28
• IUPAC Name: 2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
• SMILES: c1cc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3cccc4c3oc3ccccc34)n2)cc(-c2cccc3ccc4ccccc4c23)c1
• InChI: InChI=1S/C60H35N3O/c1-2-18-41-36(14-1)30-31-37-15-12-23-42(55(37)41)38-16-11-17-39(34-38)57-61-58(63-59(62-57)49-25-13-24-48-47-22-6-10-29-54(47)64-56(48)49)40-32-33-46-45-21-5-9-28-52(45)60(53(46)35-40)50-26-7-3-19-43(50)44-20-4-8-27-51(44)60/h1-35H
• InChIKey: GEZOMMWBPYHBNO-UHFFFAOYSA-N
• XLogP: 15.09
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.96
LogP ≤ 5	15.09
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-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine (CID 169278943) is 2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is c1cc(-c2nc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)nc(-c3cccc4c3oc3ccccc34)n2)cc(-c2cccc3ccc4ccccc4c23)c1.

What is the InChIKey of 2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

The InChIKey is GEZOMMWBPYHBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H35N3O/c1-2-18-41-36(14-1)30-31-37-15-12-23-42(55(37)41)38-16-11-17-39(34-38)57-61-58(63-59(62-57)49-25-13-24-48-47-22-6-10-29-54(47)64-56(48)49)40-32-33-46-45-21-5-9-28-52(45)60(53(46)35-40)50-26-7-3-19-43(50)44-20-4-8-27-51(44)60/h1-35H.

What are the key properties of 2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine?

2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine has a molecular weight of 813.96 g/mol, XLogP of 15.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-4-(3-phenanthren-4-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine is sourced from PubChem (CID 169278943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).