4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine

C63H39N3O2 — CID 155002341

About 4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine

4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine (PubChem CID 155002341) has the molecular formula C63H39N3O2 and a molecular weight of 870.02 g/mol. Its IUPAC name is 4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine
• PubChem CID: 155002341
• Molecular Formula: C63H39N3O2
• Molecular Weight: 870.02 g/mol
• Exact Mass: 869.30
• IUPAC Name: 4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine
• SMILES: c1ccc(C2N=C(c3ccc4oc5ccccc5c4c3)N=C(c3ccc4c(c3)oc3ccc(-c5cccc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)c5)cc34)N2)cc1
• InChI: InChI=1S/C63H39N3O2/c1-2-12-38(13-3-1)61-64-62(45-27-31-58-56(36-45)52-22-8-9-23-57(52)67-58)66-63(65-61)46-25-29-53-55-35-44(26-30-59(55)68-60(53)37-46)42-17-11-15-40(33-42)39-14-10-16-41(32-39)43-24-28-51-49-20-5-4-18-47(49)48-19-6-7-21-50(48)54(51)34-43/h1-37,61H,(H,64,65,66)
• InChIKey: TXHFRTRTQDFEEZ-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 63.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.02
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	1
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 4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine?

The IUPAC name of 4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine (CID 155002341) is 4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine.

What is the SMILES notation for 4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine?

The canonical SMILES for 4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine is c1ccc(C2N=C(c3ccc4oc5ccccc5c4c3)N=C(c3ccc4c(c3)oc3ccc(-c5cccc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)c5)cc34)N2)cc1.

What is the InChIKey of 4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine?

The InChIKey is TXHFRTRTQDFEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H39N3O2/c1-2-12-38(13-3-1)61-64-62(45-27-31-58-56(36-45)52-22-8-9-23-57(52)67-58)66-63(65-61)46-25-29-53-55-35-44(26-30-59(55)68-60(53)37-46)42-17-11-15-40(33-42)39-14-10-16-41(32-39)43-24-28-51-49-20-5-4-18-47(49)48-19-6-7-21-50(48)54(51)34-43/h1-37,61H,(H,64,65,66).

What are the key properties of 4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine?

4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine has a molecular weight of 870.02 g/mol, XLogP of 16.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine is sourced from PubChem (CID 155002341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).