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

C47H29N3O — CID 169053834

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

2-dibenzofuran-1-yl-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine (PubChem CID 169053834) has the molecular formula C47H29N3O and a molecular weight of 658.81 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 169053834
• Molecular Formula: C47H29N3O
• Molecular Weight: 658.81 g/mol
• Exact Mass: 658.27
• IUPAC Name: 2-dibenzofuran-1-yl-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3nc(-c4cccc(-c5ccc(-c6ccc7ccccc7c6)cc5)c4)nc(-c4cccc5oc6ccccc6c45)n3)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C47H29N3O/c1-2-12-34-28-36(27-26-30(34)10-1)32-24-22-31(23-25-32)35-14-7-15-37(29-35)45-48-46(39-18-8-13-33-11-3-4-16-38(33)39)50-47(49-45)41-19-9-21-43-44(41)40-17-5-6-20-42(40)51-43/h1-29H/i3D,4D,8D,11D,13D,16D,18D
• InChIKey: ROPXHFODZNGICK-JQYYNACBSA-N
• XLogP: 12.41
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.81
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-dibenzofuran-1-yl-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine (CID 169053834) is 2-dibenzofuran-1-yl-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-1-yl-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(-c3nc(-c4cccc(-c5ccc(-c6ccc7ccccc7c6)cc5)c4)nc(-c4cccc5oc6ccccc6c45)n3)c([2H])c([2H])c([2H])c2c1[2H].

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

The InChIKey is ROPXHFODZNGICK-JQYYNACBSA-N. The full InChI is InChI=1S/C47H29N3O/c1-2-12-34-28-36(27-26-30(34)10-1)32-24-22-31(23-25-32)35-14-7-15-37(29-35)45-48-46(39-18-8-13-33-11-3-4-16-38(33)39)50-47(49-45)41-19-9-21-43-44(41)40-17-5-6-20-42(40)51-43/h1-29H/i3D,4D,8D,11D,13D,16D,18D.

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

2-dibenzofuran-1-yl-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 658.81 g/mol, XLogP of 12.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-yl-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 169053834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).