2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine

C49H29N3O2 — CID 169053841

About 2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine

2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine (PubChem CID 169053841) has the molecular formula C49H29N3O2 and a molecular weight of 698.83 g/mol. Its IUPAC name is 2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
• PubChem CID: 169053841
• Molecular Formula: C49H29N3O2
• Molecular Weight: 698.83 g/mol
• Exact Mass: 698.27
• IUPAC Name: 2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4nc(-c5cccc(-c6ccc(-c7ccc8ccccc8c7)cc6)c5)nc(-c5cccc6oc7ccccc7c56)n4)c32)c1[2H]
• InChI: InChI=1S/C49H29N3O2/c1-2-11-33-28-35(27-26-30(33)10-1)32-24-22-31(23-25-32)34-12-7-13-36(29-34)47-50-48(39-16-8-20-43-45(39)37-14-3-5-18-41(37)53-43)52-49(51-47)40-17-9-21-44-46(40)38-15-4-6-19-42(38)54-44/h1-29H/i3D,5D,8D,14D,16D,18D,20D
• InChIKey: ZSQXNDZMFDKZCV-AYZLVHJGSA-N
• XLogP: 13.16
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.83
LogP ≤ 5	13.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine (CID 169053841) is 2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4nc(-c5cccc(-c6ccc(-c7ccc8ccccc8c7)cc6)c5)nc(-c5cccc6oc7ccccc7c56)n4)c32)c1[2H].

What is the InChIKey of 2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine?

The InChIKey is ZSQXNDZMFDKZCV-AYZLVHJGSA-N. The full InChI is InChI=1S/C49H29N3O2/c1-2-11-33-28-35(27-26-30(33)10-1)32-24-22-31(23-25-32)34-12-7-13-36(29-34)47-50-48(39-16-8-20-43-45(39)37-14-3-5-18-41(37)53-43)52-49(51-47)40-17-9-21-44-46(40)38-15-4-6-19-42(38)54-44/h1-29H/i3D,5D,8D,14D,16D,18D,20D.

What are the key properties of 2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine?

2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine has a molecular weight of 698.83 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-1-yl-4-(2,3,4,6,7,8,9-heptadeuteriodibenzofuran-1-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine is sourced from PubChem (CID 169053841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).