12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole

C57H32N4OS2 — CID 156574969

About 12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole

12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 156574969) has the molecular formula C57H32N4OS2 and a molecular weight of 853.04 g/mol. Its IUPAC name is 12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 156574969
• Molecular Formula: C57H32N4OS2
• Molecular Weight: 853.04 g/mol
• Exact Mass: 852.20
• IUPAC Name: 12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)c4sc5c(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)cccc5c34)n2)cc1
• InChI: InChI=1S/C57H32N4OS2/c1-3-14-33(15-4-1)55-58-56(34-16-5-2-6-17-34)60-57(59-55)43-30-27-36(35-26-31-48-44(32-35)38-19-8-11-24-47(38)62-48)53-50(43)42-21-13-23-46(52(42)64-53)61-45-22-10-7-18-37(45)40-28-29-41-39-20-9-12-25-49(39)63-54(41)51(40)61/h1-32H
• InChIKey: XHHTXDSWGPWRJD-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 56.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.04
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole (CID 156574969) is 12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc5oc6ccccc6c5c4)c4sc5c(-n6c7ccccc7c7ccc8c9ccccc9sc8c76)cccc5c34)n2)cc1.

What is the InChIKey of 12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is XHHTXDSWGPWRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4OS2/c1-3-14-33(15-4-1)55-58-56(34-16-5-2-6-17-34)60-57(59-55)43-30-27-36(35-26-31-48-44(32-35)38-19-8-11-24-47(38)62-48)53-50(43)42-21-13-23-46(52(42)64-53)61-45-22-10-7-18-37(45)40-28-29-41-39-20-9-12-25-49(39)63-54(41)51(40)61/h1-32H.

What are the key properties of 12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole?

12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 853.04 g/mol, XLogP of 16.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-dibenzofuran-2-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 156574969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).