8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine

C53H33NS — CID 177115919

About 8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine

8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 177115919) has the molecular formula C53H33NS and a molecular weight of 715.92 g/mol. Its IUPAC name is 8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 177115919
• Molecular Formula: C53H33NS
• Molecular Weight: 715.92 g/mol
• Exact Mass: 715.23
• IUPAC Name: 8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine
• SMILES: c1cc(-c2cccc(-c3cccc(-c4cccc5c4sc4cnccc45)c3)c2)cc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c1
• InChI: InChI=1S/C53H33NS/c1-2-20-46-44(18-1)45-19-3-4-21-47(45)51-32-41(24-25-48(46)51)39-15-7-13-37(30-39)35-11-5-10-34(28-35)36-12-6-14-38(29-36)40-16-8-17-42(31-40)43-22-9-23-50-49-26-27-54-33-52(49)55-53(43)50/h1-33H
• InChIKey: UMGBTQJRBURQME-UHFFFAOYSA-N
• XLogP: 15.24
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.92
LogP ≤ 5	15.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine (CID 177115919) is 8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine is c1cc(-c2cccc(-c3cccc(-c4cccc5c4sc4cnccc45)c3)c2)cc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c1.

What is the InChIKey of 8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is UMGBTQJRBURQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33NS/c1-2-20-46-44(18-1)45-19-3-4-21-47(45)51-32-41(24-25-48(46)51)39-15-7-13-37(30-39)35-11-5-10-34(28-35)36-12-6-14-38(29-36)40-16-8-17-42(31-40)43-22-9-23-50-49-26-27-54-33-52(49)55-53(43)50/h1-33H.

What are the key properties of 8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine?

8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 715.92 g/mol, XLogP of 15.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 177115919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).