3-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]indol-1-yl]-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

C59H37N3S — CID 155029388

About 3-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]indol-1-yl]-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

3-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]indol-1-yl]-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 155029388) has the molecular formula C59H37N3S and a molecular weight of 820.03 g/mol. Its IUPAC name is 3-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]indol-1-yl]-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 3-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]indol-1-yl]-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 155029388
• Molecular Formula: C59H37N3S
• Molecular Weight: 820.03 g/mol
• Exact Mass: 819.27
• IUPAC Name: 3-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]indol-1-yl]-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
• SMILES: C=C(/C=C\c1cc2ccccc2n1-c1cc2c(cn1)sc1ccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc12)n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C59H37N3S/c1-37(61-55-23-10-7-20-49(55)50-21-8-11-24-56(50)61)25-28-43-32-42-13-2-9-22-54(42)62(43)59-35-53-52-34-41(27-30-57(52)63-58(53)36-60-59)39-15-12-14-38(31-39)40-26-29-48-46-18-4-3-16-44(46)45-17-5-6-19-47(45)51(48)33-40/h2-36H,1H2/b28-25-
• InChIKey: OLWOTBKARYVPJI-FVDSYPCUSA-N
• XLogP: 16.48
• TPSA: 22.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.03
LogP ≤ 5	16.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]indol-1-yl]-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (CID 155029388) is 3-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]indol-1-yl]-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

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

The canonical SMILES for 3-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]indol-1-yl]-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is C=C(/C=C\c1cc2ccccc2n1-c1cc2c(cn1)sc1ccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)cc12)n1c2ccccc2c2ccccc21.

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

The InChIKey is OLWOTBKARYVPJI-FVDSYPCUSA-N. The full InChI is InChI=1S/C59H37N3S/c1-37(61-55-23-10-7-20-49(55)50-21-8-11-24-56(50)61)25-28-43-32-42-13-2-9-22-54(42)62(43)59-35-53-52-34-41(27-30-57(52)63-58(53)36-60-59)39-15-12-14-38(31-39)40-26-29-48-46-18-4-3-16-44(46)45-17-5-6-19-47(45)51(48)33-40/h2-36H,1H2/b28-25-.

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

3-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]indol-1-yl]-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 820.03 g/mol, XLogP of 16.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1Z)-3-carbazol-9-ylbuta-1,3-dienyl]indol-1-yl]-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 155029388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).