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

C51H33N3O — CID 168769976

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

2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine (PubChem CID 168769976) has the molecular formula C51H33N3O and a molecular weight of 708.88 g/mol. Its IUPAC name is 2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
• PubChem CID: 168769976
• Molecular Formula: C51H33N3O
• Molecular Weight: 708.88 g/mol
• Exact Mass: 708.29
• IUPAC Name: 2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6c(-c7ccc(-c8ccc(-c9ccccc9)cc8)cc7)cccc6c5c4)n3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C51H33N3O/c1-4-12-34(13-5-1)36-22-24-37(25-23-36)38-26-28-39(29-27-38)44-20-11-21-45-46-33-43(30-31-47(46)55-48(44)45)51-53-49(40-16-8-3-9-17-40)52-50(54-51)42-19-10-18-41(32-42)35-14-6-2-7-15-35/h1-33H/i2D,6D,7D,14D,15D
• InChIKey: YKWDQOGHQWZVNT-MXVPXNJSSA-N
• XLogP: 13.44
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.88
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine (CID 168769976) is 2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5oc6c(-c7ccc(-c8ccc(-c9ccccc9)cc8)cc7)cccc6c5c4)n3)c2)c([2H])c1[2H].

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

The InChIKey is YKWDQOGHQWZVNT-MXVPXNJSSA-N. The full InChI is InChI=1S/C51H33N3O/c1-4-12-34(13-5-1)36-22-24-37(25-23-36)38-26-28-39(29-27-38)44-20-11-21-45-46-33-43(30-31-47(46)55-48(44)45)51-53-49(40-16-8-3-9-17-40)52-50(54-51)42-19-10-18-41(32-42)35-14-6-2-7-15-35/h1-33H/i2D,6D,7D,14D,15D.

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

2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine has a molecular weight of 708.88 g/mol, XLogP of 13.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-6-[6-[4-(4-phenylphenyl)phenyl]dibenzofuran-2-yl]-1,3,5-triazine is sourced from PubChem (CID 168769976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).