1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

C59H35N3S — CID 59413726

About 1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 59413726) has the molecular formula C59H35N3S and a molecular weight of 818.02 g/mol. Its IUPAC name is 1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 59413726
• Molecular Formula: C59H35N3S
• Molecular Weight: 818.02 g/mol
• Exact Mass: 817.26
• IUPAC Name: 1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
• SMILES: c1cc(-c2ccc3sc4c(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)nccc4c3c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1
• InChI: InChI=1S/C59H35N3S/c1-2-16-43-41(14-1)42-15-3-4-17-44(42)50-33-38(24-27-45(43)50)36-12-11-13-37(32-36)39-25-29-57-52(34-39)49-30-31-60-59(58(49)63-57)62-55-23-10-7-20-48(55)51-35-40(26-28-56(51)62)61-53-21-8-5-18-46(53)47-19-6-9-22-54(47)61/h1-35H
• InChIKey: SSMNANBVKDMUJV-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 22.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.02
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (CID 59413726) is 1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is c1cc(-c2ccc3sc4c(-n5c6ccccc6c6cc(-n7c8ccccc8c8ccccc87)ccc65)nccc4c3c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.

What is the InChIKey of 1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is SSMNANBVKDMUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H35N3S/c1-2-16-43-41(14-1)42-15-3-4-17-44(42)50-33-38(24-27-45(43)50)36-12-11-13-37(32-36)39-25-29-57-52(34-39)49-30-31-60-59(58(49)63-57)62-55-23-10-7-20-48(55)51-35-40(26-28-56(51)62)61-53-21-8-5-18-46(53)47-19-6-9-22-54(47)61/h1-35H.

What are the key properties of 1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 818.02 g/mol, XLogP of 16.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-carbazol-9-ylcarbazol-9-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 59413726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).