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

C63H37N5OS — CID 90211251

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

10-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole (PubChem CID 90211251) has the molecular formula C63H37N5OS and a molecular weight of 912.09 g/mol. Its IUPAC name is 10-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

• Compound Name: 10-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole
• PubChem CID: 90211251
• Molecular Formula: C63H37N5OS
• Molecular Weight: 912.09 g/mol
• Exact Mass: 911.27
• IUPAC Name: 10-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3c(-n5c6ccccc6c6cc(-c7cccc8c7oc7c8ccc8c9ccccc9n(-c9ccccc9)c87)ccc65)cccc34)n2)cc1
• InChI: InChI=1S/C63H37N5OS/c1-4-17-38(18-5-1)61-64-62(39-19-6-2-7-20-39)66-63(65-61)50-29-15-27-48-49-28-16-32-55(60(49)70-59(48)50)68-53-31-13-11-24-44(53)51-37-40(33-36-54(51)68)42-25-14-26-46-47-35-34-45-43-23-10-12-30-52(43)67(41-21-8-3-9-22-41)56(45)58(47)69-57(42)46/h1-37H
• InChIKey: JVALJKATPOHBTB-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-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole?

The IUPAC name of 10-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole (CID 90211251) is 10-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole.

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

The canonical SMILES for 10-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3sc3c(-n5c6ccccc6c6cc(-c7cccc8c7oc7c8ccc8c9ccccc9n(-c9ccccc9)c87)ccc65)cccc34)n2)cc1.

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

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

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

10-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-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-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]carbazol-3-yl]-12-phenyl-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 90211251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).