11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-1,12b-dihydro-[1]benzofuro[3,2-b]carbazole

C57H35N5OS — CID 129190388

About 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-1,12b-dihydro-[1]benzofuro[3,2-b]carbazole

11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-1,12b-dihydro-[1]benzofuro[3,2-b]carbazole (PubChem CID 129190388) has the molecular formula C57H35N5OS and a molecular weight of 838.01 g/mol. Its IUPAC name is 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-1,12b-dihydro-[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]-1,12b-dihydro-[1]benzofuro[3,2-b]carbazole
• PubChem CID: 129190388
• Molecular Formula: C57H35N5OS
• Molecular Weight: 838.01 g/mol
• Exact Mass: 837.26
• IUPAC Name: 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-1,12b-dihydro-[1]benzofuro[3,2-b]carbazole
• SMILES: C1=CCC2C(=C1)Oc1cc3c4ccccc4n(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6c5c4)c3cc12
• InChI: InChI=1S/C57H35N5OS/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/h1-18,20-33,41H,19H2
• InChIKey: NQVOKSXCFFDDON-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 57.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.01
LogP ≤ 5	14.75
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]-1,12b-dihydro-[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]-1,12b-dihydro-[1]benzofuro[3,2-b]carbazole (CID 129190388) is 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-1,12b-dihydro-[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]-1,12b-dihydro-[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]-1,12b-dihydro-[1]benzofuro[3,2-b]carbazole is C1=CCC2C(=C1)Oc1cc3c4ccccc4n(-c4ccc5c(c4)c4ccccc4n5-c4ccc5sc6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6c5c4)c3cc12.

What is the InChIKey of 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-1,12b-dihydro-[1]benzofuro[3,2-b]carbazole?

The InChIKey is NQVOKSXCFFDDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5OS/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/h1-18,20-33,41H,19H2.

What are the key properties of 11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-1,12b-dihydro-[1]benzofuro[3,2-b]carbazole?

11-[9-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-1,12b-dihydro-[1]benzofuro[3,2-b]carbazole has a molecular weight of 838.01 g/mol, XLogP of 14.75, 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]-1,12b-dihydro-[1]benzofuro[3,2-b]carbazole is sourced from PubChem (CID 129190388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).