2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine

C59H37N3O — CID 164808417

About 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine

2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 164808417) has the molecular formula C59H37N3O and a molecular weight of 803.97 g/mol. Its IUPAC name is 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 164808417
• Molecular Formula: C59H37N3O
• Molecular Weight: 803.97 g/mol
• Exact Mass: 803.29
• IUPAC Name: 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3cccc(-c4cccc5c4oc4cccc(-c6nc(-c7ccc(-c8ccccc8)cc7)nc(-c7cc8ccccc8c8ccccc78)n6)c45)c3)cc2)cc1
• InChI: InChI=1S/C59H37N3O/c1-3-14-38(15-4-1)40-28-30-42(31-29-40)44-19-11-20-45(36-44)48-24-12-25-51-55-52(26-13-27-54(55)63-56(48)51)58-60-57(43-34-32-41(33-35-43)39-16-5-2-6-17-39)61-59(62-58)53-37-46-18-7-8-21-47(46)49-22-9-10-23-50(49)53/h1-37H
• InChIKey: VMXQOGGNGPCBIU-UHFFFAOYSA-N
• XLogP: 15.75
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.97
LogP ≤ 5	15.75
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-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine (CID 164808417) is 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is c1ccc(-c2ccc(-c3cccc(-c4cccc5c4oc4cccc(-c6nc(-c7ccc(-c8ccccc8)cc7)nc(-c7cc8ccccc8c8ccccc78)n6)c45)c3)cc2)cc1.

What is the InChIKey of 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine?

The InChIKey is VMXQOGGNGPCBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N3O/c1-3-14-38(15-4-1)40-28-30-42(31-29-40)44-19-11-20-45(36-44)48-24-12-25-51-55-52(26-13-27-54(55)63-56(48)51)58-60-57(43-34-32-41(33-35-43)39-16-5-2-6-17-39)61-59(62-58)53-37-46-18-7-8-21-47(46)49-22-9-10-23-50(49)53/h1-37H.

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

2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 803.97 g/mol, XLogP of 15.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenanthren-9-yl-4-(4-phenylphenyl)-6-[6-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 164808417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).