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

C53H31N3O — CID 166743635

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

2-(6-dibenzofuran-1-ylnaphthalen-2-yl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine (PubChem CID 166743635) has the molecular formula C53H31N3O and a molecular weight of 725.85 g/mol. Its IUPAC name is 2-(6-dibenzofuran-1-ylnaphthalen-2-yl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(6-dibenzofuran-1-ylnaphthalen-2-yl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine
• PubChem CID: 166743635
• Molecular Formula: C53H31N3O
• Molecular Weight: 725.85 g/mol
• Exact Mass: 725.25
• IUPAC Name: 2-(6-dibenzofuran-1-ylnaphthalen-2-yl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine
• SMILES: c1ccc2c(c1)cc(-c1nc(-c3ccc4cc(-c5cccc6oc7ccccc7c56)ccc4c3)nc(-c3cc4ccccc4c4ccccc34)n1)c1ccccc12
• InChI: InChI=1S/C53H31N3O/c1-3-14-38-34(12-1)30-46(43-18-7-5-16-41(38)43)52-54-51(55-53(56-52)47-31-35-13-2-4-15-39(35)42-17-6-8-19-44(42)47)37-27-25-32-28-36(26-24-33(32)29-37)40-21-11-23-49-50(40)45-20-9-10-22-48(45)57-49/h1-31H
• InChIKey: KSSOMMMWGJBHCH-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.85
LogP ≤ 5	14.20
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-(6-dibenzofuran-1-ylnaphthalen-2-yl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine?

The IUPAC name of 2-(6-dibenzofuran-1-ylnaphthalen-2-yl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine (CID 166743635) is 2-(6-dibenzofuran-1-ylnaphthalen-2-yl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine.

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

The canonical SMILES for 2-(6-dibenzofuran-1-ylnaphthalen-2-yl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine is c1ccc2c(c1)cc(-c1nc(-c3ccc4cc(-c5cccc6oc7ccccc7c56)ccc4c3)nc(-c3cc4ccccc4c4ccccc34)n1)c1ccccc12.

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

The InChIKey is KSSOMMMWGJBHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N3O/c1-3-14-38-34(12-1)30-46(43-18-7-5-16-41(38)43)52-54-51(55-53(56-52)47-31-35-13-2-4-15-39(35)42-17-6-8-19-44(42)47)37-27-25-32-28-36(26-24-33(32)29-37)40-21-11-23-49-50(40)45-20-9-10-22-48(45)57-49/h1-31H.

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

2-(6-dibenzofuran-1-ylnaphthalen-2-yl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine has a molecular weight of 725.85 g/mol, XLogP of 14.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-dibenzofuran-1-ylnaphthalen-2-yl)-4,6-di(phenanthren-9-yl)-1,3,5-triazine is sourced from PubChem (CID 166743635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).