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

C46H26N4O2S — CID 147663496

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

2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole (PubChem CID 147663496) has the molecular formula C46H26N4O2S and a molecular weight of 698.81 g/mol. Its IUPAC name is 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole
• PubChem CID: 147663496
• Molecular Formula: C46H26N4O2S
• Molecular Weight: 698.81 g/mol
• Exact Mass: 698.18
• IUPAC Name: 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole
• SMILES: c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4oc5cccc(-c6cccc(-c7nc8ccccc8s7)c6)c5c34)n2)cc1
• InChI: InChI=1S/C46H26N4O2S/c1-2-12-27(13-3-1)43-48-44(32-18-10-22-36-40(32)31-16-4-6-21-35(31)51-36)50-45(49-43)33-19-11-24-38-42(33)41-30(17-9-23-37(41)52-38)28-14-8-15-29(26-28)46-47-34-20-5-7-25-39(34)53-46/h1-26H
• InChIKey: GLVGNLVOTNBJQF-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 77.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.81
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole (CID 147663496) is 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole.

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

The canonical SMILES for 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole is c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4oc5cccc(-c6cccc(-c7nc8ccccc8s7)c6)c5c34)n2)cc1.

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

The InChIKey is GLVGNLVOTNBJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2S/c1-2-12-27(13-3-1)43-48-44(32-18-10-22-36-40(32)31-16-4-6-21-35(31)51-36)50-45(49-43)33-19-11-24-38-42(33)41-30(17-9-23-37(41)52-38)28-14-8-15-29(26-28)46-47-34-20-5-7-25-39(34)53-46/h1-26H.

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

2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole has a molecular weight of 698.81 g/mol, XLogP of 12.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-1-yl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 147663496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).