2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine

C53H31N3O2 — CID 174314994

About 2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine

2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine (PubChem CID 174314994) has the molecular formula C53H31N3O2 and a molecular weight of 741.85 g/mol. Its IUPAC name is 2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine
• PubChem CID: 174314994
• Molecular Formula: C53H31N3O2
• Molecular Weight: 741.85 g/mol
• Exact Mass: 741.24
• IUPAC Name: 2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2cc3ccccc3c3cc(-c4cccc(-c5nc(-c6cccc7oc8ccccc8c67)nc(-c6cccc7oc8ccccc8c67)n5)c4)ccc23)cc1
• InChI: InChI=1S/C53H31N3O2/c1-2-13-32(14-3-1)43-31-35-15-4-5-18-37(35)44-30-34(27-28-38(43)44)33-16-10-17-36(29-33)51-54-52(41-21-11-25-47-49(41)39-19-6-8-23-45(39)57-47)56-53(55-51)42-22-12-26-48-50(42)40-20-7-9-24-46(40)58-48/h1-31H
• InChIKey: AKJMGSPDULICMV-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-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine (CID 174314994) is 2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine is c1ccc(-c2cc3ccccc3c3cc(-c4cccc(-c5nc(-c6cccc7oc8ccccc8c67)nc(-c6cccc7oc8ccccc8c67)n5)c4)ccc23)cc1.

What is the InChIKey of 2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine?

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

What are the key properties of 2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine?

2,4-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-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-di(dibenzofuran-1-yl)-6-[3-(10-phenylphenanthren-3-yl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 174314994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).