10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole

C63H37N5OS — CID 90211254

About 10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole

10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole (PubChem CID 90211254) has the molecular formula C63H37N5OS and a molecular weight of 912.09 g/mol. Its IUPAC name is 10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 90211254
• Molecular Formula: C63H37N5OS
• Molecular Weight: 912.09 g/mol
• Exact Mass: 911.27
• IUPAC Name: 10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-c8cccc9c8oc8c9ccc9c%10ccccc%10n(-c%10ccccc%10)c98)ccc76)cc5c4c3)n2)cc1
• InChI: InChI=1S/C63H37N5OS/c1-4-15-38(16-5-1)61-64-62(39-17-6-2-7-18-39)66-63(65-61)41-28-33-56-51(36-41)52-37-43(29-34-57(52)70-56)67-53-25-12-11-22-46(53)50-35-40(27-32-55(50)67)44-23-14-24-48-49-31-30-47-45-21-10-13-26-54(45)68(42-19-8-3-9-20-42)58(47)60(49)69-59(44)48/h1-37H
• InChIKey: HMGGIHFJIHIWQQ-UHFFFAOYSA-N
• XLogP: 17.00
• TPSA: 61.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.09
LogP ≤ 5	17.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole (CID 90211254) is 10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole.

What is the SMILES notation for 10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole?

The canonical SMILES for 10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5ccc(-n6c7ccccc7c7cc(-c8cccc9c8oc8c9ccc9c%10ccccc%10n(-c%10ccccc%10)c98)ccc76)cc5c4c3)n2)cc1.

What is the InChIKey of 10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole?

The InChIKey is HMGGIHFJIHIWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N5OS/c1-4-15-38(16-5-1)61-64-62(39-17-6-2-7-18-39)66-63(65-61)41-28-33-56-51(36-41)52-37-43(29-34-57(52)70-56)67-53-25-12-11-22-46(53)50-35-40(27-32-55(50)67)44-23-14-24-48-49-31-30-47-45-21-10-13-26-54(45)68(42-19-8-3-9-20-42)58(47)60(49)69-59(44)48/h1-37H.

What are the key properties of 10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole?

10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole has a molecular weight of 912.09 g/mol, XLogP of 17.00, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 90211254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).