2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine

C49H31N3O — CID 164808668

About 2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine

2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 164808668) has the molecular formula C49H31N3O and a molecular weight of 682.84 g/mol. Its IUPAC name is 2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 164808668
• Molecular Formula: C49H31N3O
• Molecular Weight: 682.84 g/mol
• Exact Mass: 682.28
• IUPAC Name: 2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4oc5c(-c6ccc(-c7ccc8ccccc8c7)cc6)cccc5c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C49H31N3O/c1-3-11-32(12-4-1)34-23-28-38(29-24-34)48-50-47(37-14-5-2-6-15-37)51-49(52-48)43-19-10-20-44-45(43)42-18-9-17-41(46(42)53-44)36-26-21-35(22-27-36)40-30-25-33-13-7-8-16-39(33)31-40/h1-31H/i2D,5D,6D,14D,15D
• InChIKey: DNKVVPPHFYOHNY-HZYQAWBHSA-N
• XLogP: 12.93
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.84
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 164808668) is 2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4oc5c(-c6ccc(-c7ccc8ccccc8c7)cc6)cccc5c34)n2)c([2H])c1[2H].

What is the InChIKey of 2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is DNKVVPPHFYOHNY-HZYQAWBHSA-N. The full InChI is InChI=1S/C49H31N3O/c1-3-11-32(12-4-1)34-23-28-38(29-24-34)48-50-47(37-14-5-2-6-15-37)51-49(52-48)43-19-10-20-44-45(43)42-18-9-17-41(46(42)53-44)36-26-21-35(22-27-36)40-30-25-33-13-7-8-16-39(33)31-40/h1-31H/i2D,5D,6D,14D,15D.

What are the key properties of 2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine?

2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 682.84 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-naphthalen-2-ylphenyl)dibenzofuran-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164808668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).