11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole

C57H33N5OS — CID 90211204

About 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole

11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole (PubChem CID 90211204) has the molecular formula C57H33N5OS and a molecular weight of 835.99 g/mol. Its IUPAC name is 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole
• PubChem CID: 90211204
• Molecular Formula: C57H33N5OS
• Molecular Weight: 835.99 g/mol
• Exact Mass: 835.24
• IUPAC Name: 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9cc%10oc%11ccccc%11c%10cc98)ccc76)cc5c4c3)n2)cc1
• InChI: InChI=1S/C57H33N5OS/c1-3-13-34(14-4-1)55-58-56(35-15-5-2-6-16-35)60-57(59-55)36-23-27-53-45(29-36)46-31-38(25-28-54(46)64-53)61-47-20-10-7-17-39(47)42-30-37(24-26-49(42)61)62-48-21-11-8-18-40(48)43-33-52-44(32-50(43)62)41-19-9-12-22-51(41)63-52/h1-33H
• InChIKey: PPSDDUVDLHYNAW-UHFFFAOYSA-N
• XLogP: 15.33
• TPSA: 61.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.99
LogP ≤ 5	15.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole?

The IUPAC name of 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole (CID 90211204) is 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole.

What is the SMILES notation for 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole?

The canonical SMILES for 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-n8c9ccccc9c9cc%10oc%11ccccc%11c%10cc98)ccc76)cc5c4c3)n2)cc1.

What is the InChIKey of 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole?

The InChIKey is PPSDDUVDLHYNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N5OS/c1-3-13-34(14-4-1)55-58-56(35-15-5-2-6-16-35)60-57(59-55)36-23-27-53-45(29-36)46-31-38(25-28-54(46)64-53)61-47-20-10-7-17-39(47)42-30-37(24-26-49(42)61)62-48-21-11-8-18-40(48)43-33-52-44(32-50(43)62)41-19-9-12-22-51(41)63-52/h1-33H.

What are the key properties of 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole?

11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole has a molecular weight of 835.99 g/mol, XLogP of 15.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 90211204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).