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

C45H27N3O2 — CID 168770032

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

2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 168770032) has the molecular formula C45H27N3O2 and a molecular weight of 646.76 g/mol. Its IUPAC name is 2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 168770032
• Molecular Formula: C45H27N3O2
• Molecular Weight: 646.76 g/mol
• Exact Mass: 646.24
• IUPAC Name: 2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4cccc(-c6cccc7c6oc6ccccc67)c45)n3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C45H27N3O2/c1-3-12-28(13-4-1)30-16-9-17-31(26-30)44-46-43(29-14-5-2-6-15-29)47-45(48-44)32-24-25-37-40(27-32)49-39-23-11-19-34(41(37)39)36-21-10-20-35-33-18-7-8-22-38(33)50-42(35)36/h1-27H/i1D,3D,4D,12D,13D
• InChIKey: GJCDNYMZOUABPN-ZILYGSRPSA-N
• XLogP: 12.01
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.76
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 168770032) is 2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)oc4cccc(-c6cccc7c6oc6ccccc67)c45)n3)c2)c([2H])c1[2H].

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

The InChIKey is GJCDNYMZOUABPN-ZILYGSRPSA-N. The full InChI is InChI=1S/C45H27N3O2/c1-3-12-28(13-4-1)30-16-9-17-31(26-30)44-46-43(29-14-5-2-6-15-29)47-45(48-44)32-24-25-37-40(27-32)49-39-23-11-19-34(41(37)39)36-21-10-20-35-33-18-7-8-22-38(33)50-42(35)36/h1-27H/i1D,3D,4D,12D,13D.

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

2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 646.76 g/mol, XLogP of 12.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9-dibenzofuran-4-yldibenzofuran-3-yl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 168770032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).