3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

C59H35N3S — CID 59413753

About 3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine

3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 59413753) has the molecular formula C59H35N3S and a molecular weight of 818.02 g/mol. Its IUPAC name is 3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 59413753
• Molecular Formula: C59H35N3S
• Molecular Weight: 818.02 g/mol
• Exact Mass: 817.26
• IUPAC Name: 3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
• SMILES: c1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5cc6c(cn5)sc5ccc(-c7cccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)c7)cc56)c4c32)cc1
• InChI: InChI=1S/C59H35N3S/c1-2-15-40(16-3-1)61-53-23-10-8-21-46(53)48-28-29-49-47-22-9-11-24-54(47)62(59(49)58(48)61)57-34-52-51-33-39(26-30-55(51)63-56(52)35-60-57)37-14-12-13-36(31-37)38-25-27-45-43-19-5-4-17-41(43)42-18-6-7-20-44(42)50(45)32-38/h1-35H
• InChIKey: OHYBNUKZJSHFNM-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 3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (CID 59413753) is 3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is c1ccc(-n2c3ccccc3c3ccc4c5ccccc5n(-c5cc6c(cn5)sc5ccc(-c7cccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)c7)cc56)c4c32)cc1.

What is the InChIKey of 3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

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

What are the key properties of 3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine?

3-(11-phenylindolo[2,3-a]carbazol-12-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 3-(11-phenylindolo[2,3-a]carbazol-12-yl)-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 59413753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).