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

C59H35N3O — CID 155481154

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

2-dibenzofuran-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine (PubChem CID 155481154) has the molecular formula C59H35N3O and a molecular weight of 801.95 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
• PubChem CID: 155481154
• Molecular Formula: C59H35N3O
• Molecular Weight: 801.95 g/mol
• Exact Mass: 801.28
• IUPAC Name: 2-dibenzofuran-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine
• SMILES: c1ccc2c(-c3ccc4ccccc4c3-c3nc(-c4c(-c5cc6ccccc6c6ccccc56)ccc5ccccc45)nc(-c4cccc5c4oc4ccccc45)n3)cccc2c1
• InChI: InChI=1S/C59H35N3O/c1-5-20-40-36(15-1)19-13-27-45(40)48-33-31-37-16-2-7-22-42(37)54(48)58-60-57(51-29-14-28-50-47-26-11-12-30-53(47)63-56(50)51)61-59(62-58)55-43-23-8-3-17-38(43)32-34-49(55)52-35-39-18-4-6-21-41(39)44-24-9-10-25-46(44)52/h1-35H
• InChIKey: ZCYGDRRVCCQKNY-UHFFFAOYSA-N
• XLogP: 15.87
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.95
LogP ≤ 5	15.87
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-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine (CID 155481154) is 2-dibenzofuran-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine is c1ccc2c(-c3ccc4ccccc4c3-c3nc(-c4c(-c5cc6ccccc6c6ccccc56)ccc5ccccc45)nc(-c4cccc5c4oc4ccccc45)n3)cccc2c1.

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

The InChIKey is ZCYGDRRVCCQKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3O/c1-5-20-40-36(15-1)19-13-27-45(40)48-33-31-37-16-2-7-22-42(37)54(48)58-60-57(51-29-14-28-50-47-26-11-12-30-53(47)63-56(50)51)61-59(62-58)55-43-23-8-3-17-38(43)32-34-49(55)52-35-39-18-4-6-21-41(39)44-24-9-10-25-46(44)52/h1-35H.

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

2-dibenzofuran-4-yl-4-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 801.95 g/mol, XLogP of 15.87, 5 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-(2-naphthalen-1-ylnaphthalen-1-yl)-6-(2-phenanthren-9-ylnaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 155481154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).