8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole

C57H32N4O2S — CID 166914793

About 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole

8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole (PubChem CID 166914793) has the molecular formula C57H32N4O2S and a molecular weight of 836.98 g/mol. Its IUPAC name is 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 166914793
• Molecular Formula: C57H32N4O2S
• Molecular Weight: 836.98 g/mol
• Exact Mass: 836.22
• IUPAC Name: 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6cc8sc9ccccc9c8cc6n7-c6ccccc6)cc5c34)n2)cc1
• InChI: InChI=1S/C57H32N4O2S/c1-3-12-33(13-4-1)55-58-56(36-22-25-39-38-16-7-9-19-48(38)63-51(39)30-36)60-57(59-55)41-18-11-20-50-54(41)45-29-35(24-27-49(45)62-50)34-23-26-46-42(28-34)43-32-53-44(40-17-8-10-21-52(40)64-53)31-47(43)61(46)37-14-5-2-6-15-37/h1-32H
• InChIKey: QHXHEBBKQAYCJT-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 69.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.98
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole (CID 166914793) is 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole is c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6cc8sc9ccccc9c8cc6n7-c6ccccc6)cc5c34)n2)cc1.

What is the InChIKey of 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is QHXHEBBKQAYCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4O2S/c1-3-12-33(13-4-1)55-58-56(36-22-25-39-38-16-7-9-19-48(38)63-51(39)30-36)60-57(59-55)41-18-11-20-50-54(41)45-29-35(24-27-49(45)62-50)34-23-26-46-42(28-34)43-32-53-44(40-17-8-10-21-52(40)64-53)31-47(43)61(46)37-14-5-2-6-15-37/h1-32H.

What are the key properties of 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole?

8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 836.98 g/mol, XLogP of 15.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 166914793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).