8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole

C60H33F2N3S — CID 134530388

About 8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole

8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 134530388) has the molecular formula C60H33F2N3S and a molecular weight of 866.01 g/mol. Its IUPAC name is 8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

• Compound Name: 8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole
• PubChem CID: 134530388
• Molecular Formula: C60H33F2N3S
• Molecular Weight: 866.01 g/mol
• Exact Mass: 865.24
• IUPAC Name: 8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole
• SMILES: Fc1cc2cccc3c(-n4c5ccccc5c5cc(-c6cc7c8c(F)cccc8n(-c8cc9ccccc9n8-c8ccccc8)c7c7c6sc6ccccc67)ccc54)cc4cccc1c4c23
• InChI: InChI=1S/C60H33F2N3S/c61-46-22-12-25-51-57(46)45-33-43(60-58(42-19-6-9-26-53(42)66-60)59(45)65(51)54-32-35-13-4-7-23-48(35)63(54)38-16-2-1-3-17-38)34-27-28-50-44(29-34)39-18-5-8-24-49(39)64(50)52-31-37-15-10-20-40-47(62)30-36-14-11-21-41(52)56(36)55(37)40/h1-33H
• InChIKey: RMPOPHNEMUFJSP-UHFFFAOYSA-N
• XLogP: 17.04
• TPSA: 14.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.01
LogP ≤ 5	17.04
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 8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole?

The IUPAC name of 8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole (CID 134530388) is 8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole.

What is the SMILES notation for 8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole?

The canonical SMILES for 8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole is Fc1cc2cccc3c(-n4c5ccccc5c5cc(-c6cc7c8c(F)cccc8n(-c8cc9ccccc9n8-c8ccccc8)c7c7c6sc6ccccc67)ccc54)cc4cccc1c4c23.

What is the InChIKey of 8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole?

The InChIKey is RMPOPHNEMUFJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H33F2N3S/c61-46-22-12-25-51-57(46)45-33-43(60-58(42-19-6-9-26-53(42)66-60)59(45)65(51)54-32-35-13-4-7-23-48(35)63(54)38-16-2-1-3-17-38)34-27-28-50-44(29-34)39-18-5-8-24-49(39)64(50)52-31-37-15-10-20-40-47(62)30-36-14-11-21-41(52)56(36)55(37)40/h1-33H.

What are the key properties of 8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole?

8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 866.01 g/mol, XLogP of 17.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[9-(9-fluoropyren-4-yl)carbazol-3-yl]-12-(1-phenylindol-2-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 134530388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).