6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine

C53H33NS — CID 177115898

About 6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine

6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine (PubChem CID 177115898) has the molecular formula C53H33NS and a molecular weight of 715.92 g/mol. Its IUPAC name is 6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine.

Molecular Properties

• Compound Name: 6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine
• PubChem CID: 177115898
• Molecular Formula: C53H33NS
• Molecular Weight: 715.92 g/mol
• Exact Mass: 715.23
• IUPAC Name: 6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine
• SMILES: c1cc(-c2cccc(-c3cccc(-c4cccc5c4sc4cccnc45)c3)c2)cc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c1
• InChI: InChI=1S/C53H33NS/c1-2-21-46-44(19-1)45-20-3-4-22-47(45)50-33-41(26-27-48(46)50)39-16-7-14-37(31-39)35-12-5-11-34(29-35)36-13-6-15-38(30-36)40-17-8-18-42(32-40)43-23-9-24-49-52-51(55-53(43)49)25-10-28-54-52/h1-33H
• InChIKey: VVRIKQPGFYMOIY-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 6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine?

The IUPAC name of 6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine (CID 177115898) is 6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine.

What is the SMILES notation for 6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine?

The canonical SMILES for 6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine is c1cc(-c2cccc(-c3cccc(-c4cccc5c4sc4cccnc45)c3)c2)cc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)c1.

What is the InChIKey of 6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine?

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

What are the key properties of 6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine?

6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]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 6-[3-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-b]pyridine is sourced from PubChem (CID 177115898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).