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

C129H77N5S3 — CID 158166610

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

3-(3-carbazol-9-ylcarbazol-9-yl)-1-phenyl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;1-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 158166610) has the molecular formula C129H77N5S3 and a molecular weight of 1793.27 g/mol. Its IUPAC name is 3-(3-carbazol-9-ylcarbazol-9-yl)-1-phenyl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;1-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 3-(3-carbazol-9-ylcarbazol-9-yl)-1-phenyl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;1-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 158166610
• Molecular Formula: C129H77N5S3
• Molecular Weight: 1793.27 g/mol
• Exact Mass: 1791.53
• IUPAC Name: 3-(3-carbazol-9-ylcarbazol-9-yl)-1-phenyl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;1-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine
• SMILES: c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2nccc3c2sc2ccccc23)c1.c1ccc(-c2nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc3c2sc2ccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cc23)cc1.c1ccc2c(c1)sc1c(-c3ccc4c5ccccc5c5ccccc5c4c3)nccc12
• InChI: InChI=1S/C65H39N3S.C35H21NS.C29H17NS/c1-2-15-40(16-3-1)64-65-57(39-63(66-64)68-60-28-13-10-25-53(60)55-38-45(31-33-61(55)68)67-58-26-11-8-23-51(58)52-24-9-12-27-59(52)67)56-37-44(30-34-62(56)69-65)42-18-14-17-41(35-42)43-29-32-50-48-21-5-4-19-46(48)47-20-6-7-22-49(47)54(50)36-43;1-2-12-27-25(10-1)26-11-3-4-13-28(26)32-21-23(16-17-29(27)32)22-8-7-9-24(20-22)34-35-31(18-19-36-34)30-14-5-6-15-33(30)37-35;1-2-9-21-19(7-1)20-8-3-4-10-22(20)26-17-18(13-14-23(21)26)28-29-25(15-16-30-28)24-11-5-6-12-27(24)31-29/h1-39H;1-21H;1-17H
• InChIKey: FWXOMRRCYKCZFQ-UHFFFAOYSA-N
• XLogP: 36.92
• TPSA: 48.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1793.27
LogP ≤ 5	36.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(3-carbazol-9-ylcarbazol-9-yl)-1-phenyl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;1-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine (CID 158166610) is 3-(3-carbazol-9-ylcarbazol-9-yl)-1-phenyl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;1-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine.

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

The canonical SMILES for 3-(3-carbazol-9-ylcarbazol-9-yl)-1-phenyl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;1-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is c1cc(-c2ccc3c4ccccc4c4ccccc4c3c2)cc(-c2nccc3c2sc2ccccc23)c1.c1ccc(-c2nc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc3c2sc2ccc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)cc23)cc1.c1ccc2c(c1)sc1c(-c3ccc4c5ccccc5c5ccccc5c4c3)nccc12.

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

The InChIKey is FWXOMRRCYKCZFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H39N3S.C35H21NS.C29H17NS/c1-2-15-40(16-3-1)64-65-57(39-63(66-64)68-60-28-13-10-25-53(60)55-38-45(31-33-61(55)68)67-58-26-11-8-23-51(58)52-24-9-12-27-59(52)67)56-37-44(30-34-62(56)69-65)42-18-14-17-41(35-42)43-29-32-50-48-21-5-4-19-46(48)47-20-6-7-22-49(47)54(50)36-43;1-2-12-27-25(10-1)26-11-3-4-13-28(26)32-21-23(16-17-29(27)32)22-8-7-9-24(20-22)34-35-31(18-19-36-34)30-14-5-6-15-33(30)37-35;1-2-9-21-19(7-1)20-8-3-4-10-22(20)26-17-18(13-14-23(21)26)28-29-25(15-16-30-28)24-11-5-6-12-27(24)31-29/h1-39H;1-21H;1-17H.

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

3-(3-carbazol-9-ylcarbazol-9-yl)-1-phenyl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;1-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 1793.27 g/mol, XLogP of 36.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-carbazol-9-ylcarbazol-9-yl)-1-phenyl-6-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine;1-triphenylen-2-yl-[1]benzothiolo[2,3-c]pyridine;1-(3-triphenylen-2-ylphenyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 158166610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).