2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole

C40H22N4O2S — CID 153069883

About 2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole

2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole (PubChem CID 153069883) has the molecular formula C40H22N4O2S and a molecular weight of 622.71 g/mol. Its IUPAC name is 2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
• PubChem CID: 153069883
• Molecular Formula: C40H22N4O2S
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.15
• IUPAC Name: 2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4sc5ccc(-c6nc7ccccc7o6)cc5c34)n2)cc1
• InChI: InChI=1S/C40H22N4O2S/c1-2-9-23(10-3-1)37-42-38(24-17-19-27-26-11-4-6-14-31(26)45-33(27)22-24)44-39(43-37)28-12-8-16-35-36(28)29-21-25(18-20-34(29)47-35)40-41-30-13-5-7-15-32(30)46-40/h1-22H
• InChIKey: VLDHQZQWYWCUDS-UHFFFAOYSA-N
• XLogP: 10.95
• TPSA: 77.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole?

The IUPAC name of 2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole (CID 153069883) is 2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole.

What is the SMILES notation for 2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole?

The canonical SMILES for 2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4sc5ccc(-c6nc7ccccc7o6)cc5c34)n2)cc1.

What is the InChIKey of 2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole?

The InChIKey is VLDHQZQWYWCUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N4O2S/c1-2-9-23(10-3-1)37-42-38(24-17-19-27-26-11-4-6-14-31(26)45-33(27)22-24)44-39(43-37)28-12-8-16-35-36(28)29-21-25(18-20-34(29)47-35)40-41-30-13-5-7-15-32(30)46-40/h1-22H.

What are the key properties of 2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole?

2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole has a molecular weight of 622.71 g/mol, XLogP of 10.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 153069883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).