5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole

C57H33N5S2 — CID 90211244

About 5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole

5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 90211244) has the molecular formula C57H33N5S2 and a molecular weight of 852.06 g/mol. Its IUPAC name is 5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 90211244
• Molecular Formula: C57H33N5S2
• Molecular Weight: 852.06 g/mol
• Exact Mass: 851.22
• IUPAC Name: 5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9c%10sc%11ccccc%11c%10ccc98)ccc76)cc5c4c3)n2)cc1
• InChI: InChI=1S/C57H33N5S2/c1-3-13-34(14-4-1)55-58-56(35-15-5-2-6-16-35)60-57(59-55)36-23-29-51-44(31-36)45-33-38(25-30-52(45)63-51)61-46-20-10-7-17-39(46)43-32-37(24-27-48(43)61)62-47-21-11-8-19-42(47)53-49(62)28-26-41-40-18-9-12-22-50(40)64-54(41)53/h1-33H
• InChIKey: HSWKSDOTYMXHNS-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 48.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.06
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole (CID 90211244) is 5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9c%10sc%11ccccc%11c%10ccc98)ccc76)cc5c4c3)n2)cc1.

What is the InChIKey of 5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is HSWKSDOTYMXHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5S2/c1-3-13-34(14-4-1)55-58-56(35-15-5-2-6-16-35)60-57(59-55)36-23-29-51-44(31-36)45-33-38(25-30-52(45)63-51)61-46-20-10-7-17-39(46)43-32-37(24-27-48(43)61)62-47-21-11-8-19-42(47)53-49(62)28-26-41-40-18-9-12-22-50(40)64-54(41)53/h1-33H.

What are the key properties of 5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole?

5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 852.06 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 5-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 90211244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).