2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine

C45H27N3O2 — CID 168749025

About 2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine

2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 168749025) has the molecular formula C45H27N3O2 and a molecular weight of 652.80 g/mol. Its IUPAC name is 2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 168749025
• Molecular Formula: C45H27N3O2
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.28
• IUPAC Name: 2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2oc2c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C45H27N3O2/c1-3-10-28(11-4-1)29-18-20-31(21-19-29)43-46-44(32-22-24-36-35-14-7-8-17-39(35)49-40(36)26-32)48-45(47-43)33-23-25-37-38-16-9-15-34(30-12-5-2-6-13-30)42(38)50-41(37)27-33/h1-27H/i2D,5D,6D,9D,12D,13D,15D,16D,23D,25D,27D
• InChIKey: XVCRFJVDPMQNBV-VRKPSGLZSA-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	652.80
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-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 168749025) is 2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2oc2c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5ccc6c(c5)oc5ccccc56)n4)c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine?

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

What are the key properties of 2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine?

2-dibenzofuran-3-yl-4-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 652.80 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-[1,2,4,7,8,9-hexadeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 168749025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).