3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole

C57H34N4S — CID 90211436

About 3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole

3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole (PubChem CID 90211436) has the molecular formula C57H34N4S and a molecular weight of 806.99 g/mol. Its IUPAC name is 3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole.

Molecular Properties

• Compound Name: 3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole
• PubChem CID: 90211436
• Molecular Formula: C57H34N4S
• Molecular Weight: 806.99 g/mol
• Exact Mass: 806.25
• IUPAC Name: 3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc(-n6c7ccccc7c7cc(-c8ccc9sc%10ccccc%10c9c8)ccc76)cc5c5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C57H34N4S/c1-3-13-35(14-4-1)55-58-56(36-15-5-2-6-16-36)60-57(59-55)39-23-27-43-44-28-26-40(34-48(44)42-18-8-7-17-41(42)47(43)33-39)61-51-21-11-9-19-45(51)49-31-37(24-29-52(49)61)38-25-30-54-50(32-38)46-20-10-12-22-53(46)62-54/h1-34H
• InChIKey: QRQKPNYPVTWJPQ-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.99
LogP ≤ 5	15.46
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 3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole?

The IUPAC name of 3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole (CID 90211436) is 3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole.

What is the SMILES notation for 3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole?

The canonical SMILES for 3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c5ccc(-n6c7ccccc7c7cc(-c8ccc9sc%10ccccc%10c9c8)ccc76)cc5c5ccccc5c4c3)n2)cc1.

What is the InChIKey of 3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole?

The InChIKey is QRQKPNYPVTWJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4S/c1-3-13-35(14-4-1)55-58-56(36-15-5-2-6-16-36)60-57(59-55)39-23-27-43-44-28-26-40(34-48(44)42-18-8-7-17-41(42)47(43)33-39)61-51-21-11-9-19-45(51)49-31-37(24-29-52(49)61)38-25-30-54-50(32-38)46-20-10-12-22-53(46)62-54/h1-34H.

What are the key properties of 3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole?

3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole has a molecular weight of 806.99 g/mol, XLogP of 15.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-dibenzothiophen-2-yl-9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazole is sourced from PubChem (CID 90211436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).