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

C43H27N3O — CID 176767400

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

2-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-dibenzofuran-1-ylphenyl)-1,3,5-triazine (PubChem CID 176767400) has the molecular formula C43H27N3O and a molecular weight of 621.83 g/mol. Its IUPAC name is 2-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-dibenzofuran-1-ylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-dibenzofuran-1-ylphenyl)-1,3,5-triazine
• PubChem CID: 176767400
• Molecular Formula: C43H27N3O
• Molecular Weight: 621.83 g/mol
• Exact Mass: 621.34
• IUPAC Name: 2-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-dibenzofuran-1-ylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c(-c4cccc5oc6ccccc6c45)c3[2H])nc(-c3c([2H])c([2H])c([2H])c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c([2H])c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C43H27N3O/c1-3-12-28(13-4-1)30-24-25-34-31(26-30)17-10-21-36(34)43-45-41(29-14-5-2-6-15-29)44-42(46-43)33-18-9-16-32(27-33)35-20-11-23-39-40(35)37-19-7-8-22-38(37)47-39/h1-27H/i1D,2D,3D,4D,5D,6D,9D,10D,12D,13D,14D,15D,16D,17D,18D,21D,24D,25D,26D,27D
• InChIKey: IVCMYENJMBSQHN-SUHPJHJVSA-N
• XLogP: 11.26
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.83
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-dibenzofuran-1-ylphenyl)-1,3,5-triazine (CID 176767400) is 2-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-dibenzofuran-1-ylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-dibenzofuran-1-ylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c(-c4cccc5oc6ccccc6c45)c3[2H])nc(-c3c([2H])c([2H])c([2H])c4c([2H])c(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])c([2H])c([2H])c34)n2)c([2H])c1[2H].

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

The InChIKey is IVCMYENJMBSQHN-SUHPJHJVSA-N. The full InChI is InChI=1S/C43H27N3O/c1-3-12-28(13-4-1)30-24-25-34-31(26-30)17-10-21-36(34)43-45-41(29-14-5-2-6-15-29)44-42(46-43)33-18-9-16-32(27-33)35-20-11-23-39-40(35)37-19-7-8-22-38(37)47-39/h1-27H/i1D,2D,3D,4D,5D,6D,9D,10D,12D,13D,14D,15D,16D,17D,18D,21D,24D,25D,26D,27D.

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

2-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-dibenzofuran-1-ylphenyl)-1,3,5-triazine has a molecular weight of 621.83 g/mol, XLogP of 11.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3,4,5,7,8-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,6-tetradeuterio-5-dibenzofuran-1-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176767400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).