8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine

C58H36N2S — CID 177115867

About 8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine

8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine (PubChem CID 177115867) has the molecular formula C58H36N2S and a molecular weight of 793.01 g/mol. Its IUPAC name is 8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine
• PubChem CID: 177115867
• Molecular Formula: C58H36N2S
• Molecular Weight: 793.01 g/mol
• Exact Mass: 792.26
• IUPAC Name: 8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine
• SMILES: c1cc(-c2cccc(-c3cccc(-c4cc5c6ccccc6c6ccccc6c5cn4)c3)c2)cc(-c2cccc(-c3cccc(-c4cccc5c4sc4ncccc45)c3)c2)c1
• InChI: InChI=1S/C58H36N2S/c1-3-24-50-48(22-1)49-23-2-4-25-51(49)55-36-60-56(35-54(50)55)46-21-9-19-44(34-46)42-17-7-15-40(32-42)38-13-5-12-37(30-38)39-14-6-16-41(31-39)43-18-8-20-45(33-43)47-26-10-27-52-53-28-11-29-59-58(53)61-57(47)52/h1-36H
• InChIKey: KDYWFUSFGDBMFJ-UHFFFAOYSA-N
• XLogP: 16.31
• TPSA: 25.78 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.01
LogP ≤ 5	16.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine?

The IUPAC name of 8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine (CID 177115867) is 8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine.

What is the SMILES notation for 8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine?

The canonical SMILES for 8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine is c1cc(-c2cccc(-c3cccc(-c4cc5c6ccccc6c6ccccc6c5cn4)c3)c2)cc(-c2cccc(-c3cccc(-c4cccc5c4sc4ncccc45)c3)c2)c1.

What is the InChIKey of 8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine?

The InChIKey is KDYWFUSFGDBMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H36N2S/c1-3-24-50-48(22-1)49-23-2-4-25-51(49)55-36-60-56(35-54(50)55)46-21-9-19-44(34-46)42-17-7-15-40(32-42)38-13-5-12-37(30-38)39-14-6-16-41(31-39)43-18-8-20-45(33-43)47-26-10-27-52-53-28-11-29-59-58(53)61-57(47)52/h1-36H.

What are the key properties of 8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine?

8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 793.01 g/mol, XLogP of 16.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-[3-[3-(3-phenanthro[9,10-c]pyridin-3-ylphenyl)phenyl]phenyl]phenyl]phenyl]-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 177115867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).