5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole

C46H28N4OS — CID 167129045

About 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole (PubChem CID 167129045) has the molecular formula C46H28N4OS and a molecular weight of 684.82 g/mol. Its IUPAC name is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole.

Molecular Properties

• Compound Name: 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole
• PubChem CID: 167129045
• Molecular Formula: C46H28N4OS
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.20
• IUPAC Name: 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole
• SMILES: c1ccc(-c2ccc(-c3nc4cc5oc6cccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6c5cc4s3)cc2)cc1
• InChI: InChI=1S/C46H28N4OS/c1-4-12-29(13-5-1)30-22-24-33(25-23-30)46-47-38-28-40-37(27-41(38)52-46)42-36(20-11-21-39(42)51-40)34-18-10-19-35(26-34)45-49-43(31-14-6-2-7-15-31)48-44(50-45)32-16-8-3-9-17-32/h1-28H
• InChIKey: GBJKRNIOVBTIPJ-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole (CID 167129045) is 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole.

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

The canonical SMILES for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole is c1ccc(-c2ccc(-c3nc4cc5oc6cccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6c5cc4s3)cc2)cc1.

What is the InChIKey of 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole?

The InChIKey is GBJKRNIOVBTIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4OS/c1-4-12-29(13-5-1)30-22-24-33(25-23-30)46-47-38-28-40-37(27-41(38)52-46)42-36(20-11-21-39(42)51-40)34-18-10-19-35(26-34)45-49-43(31-14-6-2-7-15-31)48-44(50-45)32-16-8-3-9-17-32/h1-28H.

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

5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole has a molecular weight of 684.82 g/mol, XLogP of 12.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzothiazole is sourced from PubChem (CID 167129045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).