2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine

C53H31N3O2 — CID 139304153

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

2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine (PubChem CID 139304153) has the molecular formula C53H31N3O2 and a molecular weight of 741.85 g/mol. Its IUPAC name is 2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
• PubChem CID: 139304153
• Molecular Formula: C53H31N3O2
• Molecular Weight: 741.85 g/mol
• Exact Mass: 741.24
• IUPAC Name: 2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine
• SMILES: c1ccc2c(c1)cc(-c1nc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)nc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)n1)c1ccccc12
• InChI: InChI=1S/C53H31N3O2/c1-2-12-37-36(11-1)31-44(41-14-4-3-13-40(37)41)53-55-51(34-27-23-32(24-28-34)38-17-9-21-47-49(38)42-15-5-7-19-45(42)57-47)54-52(56-53)35-29-25-33(26-30-35)39-18-10-22-48-50(39)43-16-6-8-20-46(43)58-48/h1-31H
• InChIKey: SZCRSBSUKQFTPI-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.85
LogP ≤ 5	14.31
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 2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine?

The IUPAC name of 2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine (CID 139304153) is 2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine.

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

The canonical SMILES for 2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine is c1ccc2c(c1)cc(-c1nc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)nc(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)n1)c1ccccc12.

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

The InChIKey is SZCRSBSUKQFTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3O2/c1-2-12-37-36(11-1)31-44(41-14-4-3-13-40(37)41)53-55-51(34-27-23-32(24-28-34)38-17-9-21-47-49(38)42-15-5-7-19-45(42)57-47)54-52(56-53)35-29-25-33(26-30-35)39-18-10-22-48-50(39)43-16-6-8-20-46(43)58-48/h1-31H.

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

2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine has a molecular weight of 741.85 g/mol, XLogP of 14.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(4-dibenzofuran-1-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine is sourced from PubChem (CID 139304153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).