8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole

C46H26N4O3 — CID 167127603

About 8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole

8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole (PubChem CID 167127603) has the molecular formula C46H26N4O3 and a molecular weight of 682.74 g/mol. Its IUPAC name is 8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole.

Molecular Properties

• Compound Name: 8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole
• PubChem CID: 167127603
• Molecular Formula: C46H26N4O3
• Molecular Weight: 682.74 g/mol
• Exact Mass: 682.20
• IUPAC Name: 8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4cc6oc(-c7ccccc7)nc6cc45)cc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1
• InChI: InChI=1S/C46H26N4O3/c1-3-11-28(12-4-1)43-48-44(50-45(49-43)34-18-10-20-38-41(34)33-15-7-8-19-37(33)51-38)29-23-21-27(22-24-29)31-16-9-17-32-35-25-36-40(26-39(35)52-42(31)32)53-46(47-36)30-13-5-2-6-14-30/h1-26H
• InChIKey: VJZKXMOOVNYTAR-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 90.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.74
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole?

The IUPAC name of 8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole (CID 167127603) is 8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole.

What is the SMILES notation for 8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole?

The canonical SMILES for 8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole is c1ccc(-c2nc(-c3ccc(-c4cccc5c4oc4cc6oc(-c7ccccc7)nc6cc45)cc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1.

What is the InChIKey of 8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole?

The InChIKey is VJZKXMOOVNYTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O3/c1-3-11-28(12-4-1)43-48-44(50-45(49-43)34-18-10-20-38-41(34)33-15-7-8-19-37(33)51-38)29-23-21-27(22-24-29)31-16-9-17-32-35-25-36-40(26-39(35)52-42(31)32)53-46(47-36)30-13-5-2-6-14-30/h1-26H.

What are the key properties of 8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole?

8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole has a molecular weight of 682.74 g/mol, XLogP of 12.15, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 167127603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).