2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

C37H23N3O — CID 168731730

About 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine

2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (PubChem CID 168731730) has the molecular formula C37H23N3O and a molecular weight of 543.72 g/mol. Its IUPAC name is 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• PubChem CID: 168731730
• Molecular Formula: C37H23N3O
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.30
• IUPAC Name: 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c4c(-c5ccccc5)c([2H])c([2H])c([2H])c34)nc(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C37H23N3O/c1-3-12-24(13-4-1)26-17-9-19-28-27(26)18-10-20-29(28)36-38-35(25-14-5-2-6-15-25)39-37(40-36)31-21-11-23-33-34(31)30-16-7-8-22-32(30)41-33/h1-23H/i2D,5D,6D,7D,8D,9D,10D,11D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D
• InChIKey: KGXGQKYFSLUXPO-QPQUGESBSA-N
• XLogP: 9.59
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The IUPAC name of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine (CID 168731730) is 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The canonical SMILES for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3c([2H])c([2H])c([2H])c4c(-c5ccccc5)c([2H])c([2H])c([2H])c34)nc(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)n2)c([2H])c1[2H].

What is the InChIKey of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

The InChIKey is KGXGQKYFSLUXPO-QPQUGESBSA-N. The full InChI is InChI=1S/C37H23N3O/c1-3-12-24(13-4-1)26-17-9-19-28-27(26)18-10-20-29(28)36-38-35(25-14-5-2-6-15-25)39-37(40-36)31-21-11-23-33-34(31)30-16-7-8-22-32(30)41-33/h1-23H/i2D,5D,6D,7D,8D,9D,10D,11D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D.

What are the key properties of 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine?

2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine has a molecular weight of 543.72 g/mol, XLogP of 9.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-4-(2,3,4,6,7,8-hexadeuterio-5-phenylnaphthalen-1-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine is sourced from PubChem (CID 168731730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).