2-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

C61H37N3O — CID 137496724

About 2-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine

2-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 137496724) has the molecular formula C61H37N3O and a molecular weight of 827.99 g/mol. Its IUPAC name is 2-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 137496724
• Molecular Formula: C61H37N3O
• Molecular Weight: 827.99 g/mol
• Exact Mass: 827.29
• IUPAC Name: 2-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6c(-c7ccc8ccc9ccccc9c8c7)cc(-c7ccc8ccc9ccccc9c8c7)cc6c45)n3)cc2)cc1
• InChI: InChI=1S/C61H37N3O/c1-3-12-38(13-4-1)39-22-30-45(31-23-39)60-62-59(44-16-5-2-6-17-44)63-61(64-60)51-20-11-21-56-57(51)55-37-48(46-32-28-42-26-24-40-14-7-9-18-49(40)52(42)34-46)36-54(58(55)65-56)47-33-29-43-27-25-41-15-8-10-19-50(41)53(43)35-47/h1-37H
• InChIKey: NWPJBZUEMPWSJA-UHFFFAOYSA-N
• XLogP: 16.39
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.99
LogP ≤ 5	16.39
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-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 137496724) is 2-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc5oc6c(-c7ccc8ccc9ccccc9c8c7)cc(-c7ccc8ccc9ccccc9c8c7)cc6c45)n3)cc2)cc1.

What is the InChIKey of 2-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is NWPJBZUEMPWSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N3O/c1-3-12-38(13-4-1)39-22-30-45(31-23-39)60-62-59(44-16-5-2-6-17-44)63-61(64-60)51-20-11-21-56-57(51)55-37-48(46-32-28-42-26-24-40-14-7-9-18-49(40)52(42)34-46)36-54(58(55)65-56)47-33-29-43-27-25-41-15-8-10-19-50(41)53(43)35-47/h1-37H.

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

2-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 827.99 g/mol, XLogP of 16.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6,8-di(phenanthren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 137496724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).