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

C55H35N3O — CID 170691026

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

2-(3-dibenzofuran-4-ylphenyl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(6-phenylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 170691026) has the molecular formula C55H35N3O and a molecular weight of 758.94 g/mol. Its IUPAC name is 2-(3-dibenzofuran-4-ylphenyl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(6-phenylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(3-dibenzofuran-4-ylphenyl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(6-phenylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 170691026
• Molecular Formula: C55H35N3O
• Molecular Weight: 758.94 g/mol
• Exact Mass: 758.31
• IUPAC Name: 2-(3-dibenzofuran-4-ylphenyl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(6-phenylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4cc(-c5ccccc5)ccc4c3)cc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)n3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C55H35N3O/c1-4-14-36(15-5-1)39-26-27-41-31-42(29-28-40(41)30-39)46-33-45(37-16-6-2-7-17-37)34-47(35-46)55-57-53(38-18-8-3-9-19-38)56-54(58-55)44-21-12-20-43(32-44)48-23-13-24-50-49-22-10-11-25-51(49)59-52(48)50/h1-35H/i2D,6D,7D,16D,17D
• InChIKey: CZILMWAARKPKQV-ROBRBGAESA-N
• XLogP: 14.59
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(3-dibenzofuran-4-ylphenyl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(6-phenylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine (CID 170691026) is 2-(3-dibenzofuran-4-ylphenyl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(6-phenylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine.

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

The canonical SMILES for 2-(3-dibenzofuran-4-ylphenyl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(6-phenylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2cc(-c3ccc4cc(-c5ccccc5)ccc4c3)cc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)n3)c2)c([2H])c1[2H].

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

The InChIKey is CZILMWAARKPKQV-ROBRBGAESA-N. The full InChI is InChI=1S/C55H35N3O/c1-4-14-36(15-5-1)39-26-27-41-31-42(29-28-40(41)30-39)46-33-45(37-16-6-2-7-17-37)34-47(35-46)55-57-53(38-18-8-3-9-19-38)56-54(58-55)44-21-12-20-43(32-44)48-23-13-24-50-49-22-10-11-25-51(49)59-52(48)50/h1-35H/i2D,6D,7D,16D,17D.

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

2-(3-dibenzofuran-4-ylphenyl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(6-phenylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 758.94 g/mol, XLogP of 14.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-dibenzofuran-4-ylphenyl)-4-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-(6-phenylnaphthalen-2-yl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 170691026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).