5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene

C75H47N5S — CID 160929281

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene (PubChem CID 160929281) has the molecular formula C75H47N5S and a molecular weight of 1050.30 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene.

Molecular Properties

• Compound Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
• PubChem CID: 160929281
• Molecular Formula: C75H47N5S
• Molecular Weight: 1050.30 g/mol
• Exact Mass: 1049.36
• IUPAC Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
• SMILES: c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)n2)cc1
• InChI: InChI=1S/C39H25N5.C36H22S/c1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-34-23-13-11-21-30(34)32-24-31-29-20-10-12-22-33(29)43(35(31)25-36(32)44)28-18-8-3-9-19-28;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/h1-25H;1-22H
• InChIKey: STAWXLKMXZWTFH-UHFFFAOYSA-N
• XLogP: 20.25
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1050.30
LogP ≤ 5	20.25
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-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene?

The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene (CID 160929281) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene.

What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene?

The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2cccc3c2sc2ccccc23)c1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc5c6ccccc6n(-c6ccccc6)c5cc43)n2)cc1.

What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene?

The InChIKey is STAWXLKMXZWTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N5.C36H22S/c1-4-14-26(15-5-1)37-40-38(27-16-6-2-7-17-27)42-39(41-37)44-34-23-13-11-21-30(34)32-24-31-29-20-10-12-22-33(29)43(35(31)25-36(32)44)28-18-8-3-9-19-28;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/h1-25H;1-22H.

What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene?

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene has a molecular weight of 1050.30 g/mol, XLogP of 20.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylindolo[2,3-b]carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene is sourced from PubChem (CID 160929281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).