11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole

C57H35N5 — CID 170542496

About 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole (PubChem CID 170542496) has the molecular formula C57H35N5 and a molecular weight of 789.94 g/mol. Its IUPAC name is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole
• PubChem CID: 170542496
• Molecular Formula: C57H35N5
• Molecular Weight: 789.94 g/mol
• Exact Mass: 789.29
• IUPAC Name: 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3-c3cccc4c5ccccc5c5ccccc5c34)n2)cc1
• InChI: InChI=1S/C57H35N5/c1-3-18-36(19-4-1)55-58-56(37-20-5-2-6-21-37)60-57(59-55)62-51-33-16-13-27-43(51)48-34-52-47(35-53(48)62)42-26-12-15-32-50(42)61(52)49-31-14-11-25-41(49)46-30-17-29-45-40-23-8-7-22-38(40)39-24-9-10-28-44(39)54(45)46/h1-35H
• InChIKey: XHSTXMFPYUTEHP-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.94
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole?

The IUPAC name of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole (CID 170542496) is 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole.

What is the SMILES notation for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole?

The canonical SMILES for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c(cc43)c3ccccc3n5-c3ccccc3-c3cccc4c5ccccc5c5ccccc5c34)n2)cc1.

What is the InChIKey of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole?

The InChIKey is XHSTXMFPYUTEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H35N5/c1-3-18-36(19-4-1)55-58-56(37-20-5-2-6-21-37)60-57(59-55)62-51-33-16-13-27-43(51)48-34-52-47(35-53(48)62)42-26-12-15-32-50(42)61(52)49-31-14-11-25-41(49)46-30-17-29-45-40-23-8-7-22-38(40)39-24-9-10-28-44(39)54(45)46/h1-35H.

What are the key properties of 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole?

11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole has a molecular weight of 789.94 g/mol, XLogP of 14.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(2-triphenylen-1-ylphenyl)indolo[3,2-b]carbazole is sourced from PubChem (CID 170542496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).