2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine

C45H27N3O2 — CID 171050772

About 2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine

2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (PubChem CID 171050772) has the molecular formula C45H27N3O2 and a molecular weight of 646.76 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
• PubChem CID: 171050772
• Molecular Formula: C45H27N3O2
• Molecular Weight: 646.76 g/mol
• Exact Mass: 646.24
• IUPAC Name: 2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3ccccc3)cc3c2oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)c23)c([2H])c1[2H]
• InChI: InChI=1S/C45H27N3O2/c1-4-13-28(14-5-1)32-25-36(29-15-6-2-7-16-29)42-37(26-32)41-35(20-12-22-39(41)50-42)45-47-43(30-17-8-3-9-18-30)46-44(48-45)31-23-24-34-33-19-10-11-21-38(33)49-40(34)27-31/h1-27H/i2D,6D,7D,15D,16D
• InChIKey: LHZGPEBSNXLWBJ-RGKSOHIZSA-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-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine (CID 171050772) is 2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cc(-c3ccccc3)cc3c2oc2cccc(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)c23)c([2H])c1[2H].

What is the InChIKey of 2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine?

The InChIKey is LHZGPEBSNXLWBJ-RGKSOHIZSA-N. The full InChI is InChI=1S/C45H27N3O2/c1-4-13-28(14-5-1)32-25-36(29-15-6-2-7-16-29)42-37(26-32)41-35(20-12-22-39(41)50-42)45-47-43(30-17-8-3-9-18-30)46-44(48-45)31-23-24-34-33-19-10-11-21-38(33)49-40(34)27-31/h1-27H/i2D,6D,7D,15D,16D.

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

2-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-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-dibenzofuran-3-yl-4-[6-(2,3,4,5,6-pentadeuteriophenyl)-8-phenyldibenzofuran-1-yl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 171050772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).