2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene

C81H50N4S2 — CID 161177028

About 2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene

2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene (PubChem CID 161177028) has the molecular formula C81H50N4S2 and a molecular weight of 1143.45 g/mol. Its IUPAC name is 2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene.

Molecular Properties

• Compound Name: 2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
• PubChem CID: 161177028
• Molecular Formula: C81H50N4S2
• Molecular Weight: 1143.45 g/mol
• Exact Mass: 1142.35
• IUPAC Name: 2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
• SMILES: c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc43)n2)cc1
• InChI: InChI=1S/C45H28N4S.C36H22S/c1-3-13-29(14-4-1)43-46-44(30-15-5-2-6-16-30)48-45(47-43)49-39-23-9-7-19-35(39)36-26-25-32(28-40(36)49)31-17-11-18-33(27-31)34-21-12-22-38-37-20-8-10-24-41(37)50-42(34)38;1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33/h1-28H;1-22H
• InChIKey: URYHNEJANRFFGW-UHFFFAOYSA-N
• XLogP: 22.85
• TPSA: 43.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.45
LogP ≤ 5	22.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene?

The IUPAC name of 2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene (CID 161177028) is 2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene.

What is the SMILES notation for 2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene?

The canonical SMILES for 2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5cccc(-c6cccc7c6sc6ccccc67)c5)cc43)n2)cc1.

What is the InChIKey of 2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene?

The InChIKey is URYHNEJANRFFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N4S.C36H22S/c1-3-13-29(14-4-1)43-46-44(30-15-5-2-6-16-30)48-45(47-43)49-39-23-9-7-19-35(39)36-26-25-32(28-40(36)49)31-17-11-18-33(27-31)34-21-12-22-38-37-20-8-10-24-41(37)50-42(34)38;1-2-13-29-27(11-1)28-12-3-4-14-30(28)34-22-24(19-20-31(29)34)23-9-7-10-25(21-23)26-16-8-17-33-32-15-5-6-18-35(32)37-36(26)33/h1-28H;1-22H.

What are the key properties of 2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene?

2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene has a molecular weight of 1143.45 g/mol, XLogP of 22.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene is sourced from PubChem (CID 161177028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).