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

C₅₁H₃₁N₃O₂ — CID 177269991

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

2-dibenzofuran-4-yl-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 177269991) has the molecular formula C₅₁H₃₁N₃O₂ and a molecular weight of 717.83 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzofuran-4-yl-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 177269991
• Molecular Formula: C₅₁H₃₁N₃O₂
• Molecular Weight: 717.83 g/mol
• Exact Mass: 717.24
• IUPAC Name: 2-dibenzofuran-4-yl-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6c(c5)oc5c(-c7ccccc7)cccc56)cc4)nc(-c4cccc5c4oc4ccccc45)n3)cc2)cc1
• InChI: InChI=1S/C51H31N3O2/c1-3-11-32(12-4-1)33-21-25-36(26-22-33)49-52-50(54-51(53-49)44-19-10-18-42-40-15-7-8-20-45(40)55-48(42)44)37-27-23-34(24-28-37)38-29-30-41-43-17-9-16-39(35-13-5-2-6-14-35)47(43)56-46(41)31-38/h1-31H
• InChIKey: JOGMFCPQOJZYMQ-UHFFFAOYSA-N
• XLogP: 13.67
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.83
LogP ≤ 5	13.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-dibenzofuran-4-yl-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 177269991) is 2-dibenzofuran-4-yl-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

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

The canonical SMILES for 2-dibenzofuran-4-yl-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc6c(c5)oc5c(-c7ccccc7)cccc56)cc4)nc(-c4cccc5c4oc4ccccc45)n3)cc2)cc1.

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

The InChIKey is JOGMFCPQOJZYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3O2/c1-3-11-32(12-4-1)33-21-25-36(26-22-33)49-52-50(54-51(53-49)44-19-10-18-42-40-15-7-8-20-45(40)55-48(42)44)37-27-23-34(24-28-37)38-29-30-41-43-17-9-16-39(35-13-5-2-6-14-35)47(43)56-46(41)31-38/h1-31H.

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

2-dibenzofuran-4-yl-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 717.83 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-4-yl-4-[4-(6-phenyldibenzofuran-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 177269991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177269991 — identifiers, structure, computed properties (public domain)

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