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

C48H31N3O — CID 170927190

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

2-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 170927190) has the molecular formula C48H31N3O and a molecular weight of 665.80 g/mol. Its IUPAC name is 2-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 170927190
• Molecular Formula: C48H31N3O
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.25
• IUPAC Name: 2-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(Cc4cccc5oc6ccc(-c7ccc8c(ccc9ccccc98)c7)cc6c45)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C48H31N3O/c1-3-10-31(11-4-1)32-18-21-35(22-19-32)48-50-45(49-47(51-48)34-13-5-2-6-14-34)30-39-15-9-17-44-46(39)42-29-37(25-27-43(42)52-44)36-24-26-41-38(28-36)23-20-33-12-7-8-16-40(33)41/h1-29H,30H2
• InChIKey: PZFZUMNZCAWNCJ-UHFFFAOYSA-N
• XLogP: 12.34
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	12.34
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-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 170927190) is 2-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(Cc4cccc5oc6ccc(-c7ccc8c(ccc9ccccc98)c7)cc6c45)nc(-c4ccccc4)n3)cc2)cc1.

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

The InChIKey is PZFZUMNZCAWNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3O/c1-3-10-31(11-4-1)32-18-21-35(22-19-32)48-50-45(49-47(51-48)34-13-5-2-6-14-34)30-39-15-9-17-44-46(39)42-29-37(25-27-43(42)52-44)36-24-26-41-38(28-36)23-20-33-12-7-8-16-40(33)41/h1-29H,30H2.

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

2-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 665.80 g/mol, XLogP of 12.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8-phenanthren-2-yldibenzofuran-1-yl)methyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 170927190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).