5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole

C56H34F2N2S2 — CID 139553235

About 5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole

5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 139553235) has the molecular formula C56H34F2N2S2 and a molecular weight of 837.03 g/mol. Its IUPAC name is 5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 139553235
• Molecular Formula: C56H34F2N2S2
• Molecular Weight: 837.03 g/mol
• Exact Mass: 836.21
• IUPAC Name: 5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: Cc1c(-c2ccccc2F)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1-c1ccccc1F
• InChI: InChI=1S/C56H34F2N2S2/c1-31-49(37-17-3-9-21-41(37)57)53(59-43-23-11-5-19-39(43)51-45(59)29-27-35-33-15-7-13-25-47(33)61-55(35)51)32(2)54(50(31)38-18-4-10-22-42(38)58)60-44-24-12-6-20-40(44)52-46(60)30-28-36-34-16-8-14-26-48(34)62-56(36)52/h3-30H,1-2H3
• InChIKey: XBZMNFRWIWEBLX-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.03
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole?

The IUPAC name of 5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole (CID 139553235) is 5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole.

What is the SMILES notation for 5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole?

The canonical SMILES for 5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole is Cc1c(-c2ccccc2F)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(C)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c1-c1ccccc1F.

What is the InChIKey of 5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole?

The InChIKey is XBZMNFRWIWEBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34F2N2S2/c1-31-49(37-17-3-9-21-41(37)57)53(59-43-23-11-5-19-39(43)51-45(59)29-27-35-33-15-7-13-25-47(33)61-55(35)51)32(2)54(50(31)38-18-4-10-22-42(38)58)60-44-24-12-6-20-40(44)52-46(60)30-28-36-34-16-8-14-26-48(34)62-56(36)52/h3-30H,1-2H3.

What are the key properties of 5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole?

5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 837.03 g/mol, XLogP of 16.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,4-bis(2-fluorophenyl)-3,6-dimethylphenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 139553235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).