2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine

C51H31N3O — CID 166925668

About 2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine

2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 166925668) has the molecular formula C51H31N3O and a molecular weight of 701.83 g/mol. Its IUPAC name is 2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 166925668
• Molecular Formula: C51H31N3O
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.25
• IUPAC Name: 2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccccc5c5cc(-c6cccc(-c7cccc8oc9ccccc9c78)c6)ccc5c4c3)n2)cc1
• InChI: InChI=1S/C51H31N3O/c1-3-13-32(14-4-1)49-52-50(33-15-5-2-6-16-33)54-51(53-49)37-26-28-41-39-19-7-8-20-40(39)44-30-35(25-27-42(44)45(41)31-37)34-17-11-18-36(29-34)38-22-12-24-47-48(38)43-21-9-10-23-46(43)55-47/h1-31H
• InChIKey: XQAFMALWNICHPQ-UHFFFAOYSA-N
• XLogP: 13.57
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	13.57
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-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine (CID 166925668) is 2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccccc5c5cc(-c6cccc(-c7cccc8oc9ccccc9c78)c6)ccc5c4c3)n2)cc1.

What is the InChIKey of 2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is XQAFMALWNICHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O/c1-3-13-32(14-4-1)49-52-50(33-15-5-2-6-16-33)54-51(53-49)37-26-28-41-39-19-7-8-20-40(39)44-30-35(25-27-42(44)45(41)31-37)34-17-11-18-36(29-34)38-22-12-24-47-48(38)43-21-9-10-23-46(43)55-47/h1-31H.

What are the key properties of 2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine?

2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 701.83 g/mol, XLogP of 13.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(3-dibenzofuran-1-ylphenyl)triphenylen-2-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 166925668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).