2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine

C51H29N3O2 — CID 171414622

About 2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine

2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine (PubChem CID 171414622) has the molecular formula C51H29N3O2 and a molecular weight of 720.84 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
• PubChem CID: 171414622
• Molecular Formula: C51H29N3O2
• Molecular Weight: 720.84 g/mol
• Exact Mass: 720.26
• IUPAC Name: 2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4c3oc3cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C51H29N3O2/c1-2-12-30(13-3-1)49-52-50(32-25-27-40-39-18-8-9-22-44(39)55-46(40)29-32)54-51(53-49)42-21-10-20-41-47-33(19-11-23-45(47)56-48(41)42)31-24-26-38-36-16-5-4-14-34(36)35-15-6-7-17-37(35)43(38)28-31/h1-29H/i1D,2D,3D,12D,13D
• InChIKey: PTBBWGQENUQWAI-AYAICNHJSA-N
• XLogP: 13.80
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.84
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine (CID 171414622) is 2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4c3oc3cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c34)n2)c([2H])c1[2H].

What is the InChIKey of 2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine?

The InChIKey is PTBBWGQENUQWAI-AYAICNHJSA-N. The full InChI is InChI=1S/C51H29N3O2/c1-2-12-30(13-3-1)49-52-50(32-25-27-40-39-18-8-9-22-44(39)55-46(40)29-32)54-51(53-49)42-21-10-20-41-47-33(19-11-23-45(47)56-48(41)42)31-24-26-38-36-16-5-4-14-34(36)35-15-6-7-17-37(35)43(38)28-31/h1-29H/i1D,2D,3D,12D,13D.

What are the key properties of 2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine?

2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine has a molecular weight of 720.84 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-3-yl-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-triphenylen-2-yldibenzofuran-4-yl)-1,3,5-triazine is sourced from PubChem (CID 171414622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).