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

C62H46F2N2S2 — CID 139552936

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

5-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 139552936) has the molecular formula C62H46F2N2S2 and a molecular weight of 921.19 g/mol. Its IUPAC name is 5-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• PubChem CID: 139552936
• Molecular Formula: C62H46F2N2S2
• Molecular Weight: 921.19 g/mol
• Exact Mass: 920.31
• IUPAC Name: 5-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole
• SMILES: CC(C)(C)c1c(-c2ccccc2F)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-c2ccccc2F)c(C(C)(C)C)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21
• InChI: InChI=1S/C62H46F2N2S2/c1-61(2,3)55-53(39-21-7-13-25-43(39)63)57(65-45-27-15-9-23-41(45)51-47(65)33-31-37-35-19-11-17-29-49(35)67-59(37)51)54(40-22-8-14-26-44(40)64)56(62(4,5)6)58(55)66-46-28-16-10-24-42(46)52-48(66)34-32-38-36-20-12-18-30-50(36)68-60(38)52/h7-34H,1-6H3
• InChIKey: ZFNXBWRYWUJZOR-UHFFFAOYSA-N
• XLogP: 18.82
• TPSA: 9.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.19
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole (CID 139552936) is 5-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole.

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

The canonical SMILES for 5-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is CC(C)(C)c1c(-c2ccccc2F)c(-n2c3ccccc3c3c4sc5ccccc5c4ccc32)c(-c2ccccc2F)c(C(C)(C)C)c1-n1c2ccccc2c2c3sc4ccccc4c3ccc21.

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

The InChIKey is ZFNXBWRYWUJZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46F2N2S2/c1-61(2,3)55-53(39-21-7-13-25-43(39)63)57(65-45-27-15-9-23-41(45)51-47(65)33-31-37-35-19-11-17-29-49(35)67-59(37)51)54(40-22-8-14-26-44(40)64)56(62(4,5)6)58(55)66-46-28-16-10-24-42(46)52-48(66)34-32-38-36-20-12-18-30-50(36)68-60(38)52/h7-34H,1-6H3.

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

5-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 921.19 g/mol, XLogP of 18.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)-2,6-ditert-butyl-3,5-bis(2-fluorophenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 139552936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).