5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole

C63H37N5S — CID 170542485

About 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole

5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole (PubChem CID 170542485) has the molecular formula C63H37N5S and a molecular weight of 896.09 g/mol. Its IUPAC name is 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole
• PubChem CID: 170542485
• Molecular Formula: C63H37N5S
• Molecular Weight: 896.09 g/mol
• Exact Mass: 895.28
• IUPAC Name: 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole
• SMILES: c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-n3c4ccccc4c4cc5c6ccccc6n(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)c5cc43)n2)cc1
• InChI: InChI=1S/C63H37N5S/c1-2-16-38(17-3-1)61-64-62(50-27-15-31-59-60(50)49-26-10-13-30-58(49)69-59)66-63(65-61)68-55-29-12-9-25-48(55)53-36-52-47-24-8-11-28-54(47)67(56(52)37-57(53)68)41-19-14-18-39(34-41)40-32-33-46-44-22-5-4-20-42(44)43-21-6-7-23-45(43)51(46)35-40/h1-37H
• InChIKey: ONMMIMVZHVNJQT-UHFFFAOYSA-N
• XLogP: 16.89
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.09
LogP ≤ 5	16.89
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 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole?

The IUPAC name of 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole (CID 170542485) is 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole.

What is the SMILES notation for 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole?

The canonical SMILES for 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole is c1ccc(-c2nc(-c3cccc4sc5ccccc5c34)nc(-n3c4ccccc4c4cc5c6ccccc6n(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)c5cc43)n2)cc1.

What is the InChIKey of 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole?

The InChIKey is ONMMIMVZHVNJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H37N5S/c1-2-16-38(17-3-1)61-64-62(50-27-15-31-59-60(50)49-26-10-13-30-58(49)69-59)66-63(65-61)68-55-29-12-9-25-48(55)53-36-52-47-24-8-11-28-54(47)67(56(52)37-57(53)68)41-19-14-18-39(34-41)40-32-33-46-44-22-5-4-20-42(44)43-21-6-7-23-45(43)51(46)35-40/h1-37H.

What are the key properties of 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole?

5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole has a molecular weight of 896.09 g/mol, XLogP of 16.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-7-(3-triphenylen-2-ylphenyl)indolo[2,3-b]carbazole is sourced from PubChem (CID 170542485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).