6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole

C50H37FN4OS — CID 134534107

About 6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole

6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole (PubChem CID 134534107) has the molecular formula C50H37FN4OS and a molecular weight of 760.94 g/mol. Its IUPAC name is 6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 134534107
• Molecular Formula: C50H37FN4OS
• Molecular Weight: 760.94 g/mol
• Exact Mass: 760.27
• IUPAC Name: 6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole
• SMILES: CCC1(CC)c2ccccc2-c2ccc(-c3cc4c5cc(OC)ccc5n(-c5nc(-c6ccccc6)nn5-c5ccccc5)c4c4sc5ccc(F)cc5c34)cc21
• InChI: InChI=1S/C50H37FN4OS/c1-4-50(5-2)41-19-13-12-18-35(41)36-23-20-31(26-42(36)50)37-29-39-38-28-34(56-3)22-24-43(38)54(46(39)47-45(37)40-27-32(51)21-25-44(40)57-47)49-52-48(30-14-8-6-9-15-30)53-55(49)33-16-10-7-11-17-33/h6-29H,4-5H2,1-3H3
• InChIKey: MHSKNPCUBUPTNZ-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 44.87 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.94
LogP ≤ 5	13.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole (CID 134534107) is 6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole is CCC1(CC)c2ccccc2-c2ccc(-c3cc4c5cc(OC)ccc5n(-c5nc(-c6ccccc6)nn5-c5ccccc5)c4c4sc5ccc(F)cc5c34)cc21.

What is the InChIKey of 6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is MHSKNPCUBUPTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37FN4OS/c1-4-50(5-2)41-19-13-12-18-35(41)36-23-20-31(26-42(36)50)37-29-39-38-28-34(56-3)22-24-43(38)54(46(39)47-45(37)40-27-32(51)21-25-44(40)57-47)49-52-48(30-14-8-6-9-15-30)53-55(49)33-16-10-7-11-17-33/h6-29H,4-5H2,1-3H3.

What are the key properties of 6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole?

6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 760.94 g/mol, XLogP of 13.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(9,9-diethylfluoren-2-yl)-12-(2,5-diphenyl-1,2,4-triazol-3-yl)-8-fluoro-3-methoxy-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 134534107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).