2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine

C49H31N3O — CID 170927337

About 2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine

2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 170927337) has the molecular formula C49H31N3O and a molecular weight of 686.86 g/mol. Its IUPAC name is 2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 170927337
• Molecular Formula: C49H31N3O
• Molecular Weight: 686.86 g/mol
• Exact Mass: 686.30
• IUPAC Name: 2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: [2H]c1cc2c(oc3c([2H])cc(-c4ccc(-c5cccc6ccccc56)cc4)c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5)n4)c32)c([2H])c1[2H]
• InChI: InChI=1S/C49H31N3O/c1-3-12-32(13-4-1)33-22-28-38(29-23-33)48-50-47(37-15-5-2-6-16-37)51-49(52-48)46-41(30-31-44-45(46)42-19-9-10-21-43(42)53-44)36-26-24-35(25-27-36)40-20-11-17-34-14-7-8-18-39(34)40/h1-31H/i1D,3D,4D,9D,10D,12D,13D,21D,31D
• InChIKey: DQKOPFBDUJYQAX-AMYCFCFBSA-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	686.86
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine (CID 170927337) is 2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine is [2H]c1cc2c(oc3c([2H])cc(-c4ccc(-c5cccc6ccccc56)cc4)c(-c4nc(-c5ccccc5)nc(-c5ccc(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])cc5)n4)c32)c([2H])c1[2H].

What is the InChIKey of 2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine?

The InChIKey is DQKOPFBDUJYQAX-AMYCFCFBSA-N. The full InChI is InChI=1S/C49H31N3O/c1-3-12-32(13-4-1)33-22-28-38(29-23-33)48-50-47(37-15-5-2-6-16-37)51-49(52-48)46-41(30-31-44-45(46)42-19-9-10-21-43(42)53-44)36-26-24-35(25-27-36)40-20-11-17-34-14-7-8-18-39(34)40/h1-31H/i1D,3D,4D,9D,10D,12D,13D,21D,31D.

What are the key properties of 2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine?

2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 686.86 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-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[4,6,7,8-tetradeuterio-2-(4-naphthalen-1-ylphenyl)dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 170927337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).