2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone

C47H27F3N2OS — CID 135252692

About 2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone

2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone (PubChem CID 135252692) has the molecular formula C47H27F3N2OS and a molecular weight of 724.81 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone
• PubChem CID: 135252692
• Molecular Formula: C47H27F3N2OS
• Molecular Weight: 724.81 g/mol
• Exact Mass: 724.18
• IUPAC Name: 2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone
• SMILES: O=C(c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3ccc(-c4ccc(-c6cncc7ccccc67)cc4)cc35)cc2)cc1)C(F)(F)F
• InChI: InChI=1S/C47H27F3N2OS/c48-47(49,50)46(53)32-15-11-28(12-16-32)29-17-20-35(21-18-29)52-42-8-4-3-7-37(42)38-24-40-39-23-33(19-22-44(39)54-45(40)25-43(38)52)30-9-13-31(14-10-30)41-27-51-26-34-5-1-2-6-36(34)41/h1-27H
• InChIKey: WTGBGWRNSTWWGF-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 34.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.81
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone?

The IUPAC name of 2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone (CID 135252692) is 2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone.

What is the SMILES notation for 2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone?

The canonical SMILES for 2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone is O=C(c1ccc(-c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3ccc(-c4ccc(-c6cncc7ccccc67)cc4)cc35)cc2)cc1)C(F)(F)F.

What is the InChIKey of 2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone?

The InChIKey is WTGBGWRNSTWWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27F3N2OS/c48-47(49,50)46(53)32-15-11-28(12-16-32)29-17-20-35(21-18-29)52-42-8-4-3-7-37(42)38-24-40-39-23-33(19-22-44(39)54-45(40)25-43(38)52)30-9-13-31(14-10-30)41-27-51-26-34-5-1-2-6-36(34)41/h1-27H.

What are the key properties of 2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone?

2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone has a molecular weight of 724.81 g/mol, XLogP of 13.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-1-[4-[4-[2-(4-isoquinolin-4-ylphenyl)-[1]benzothiolo[2,3-b]carbazol-7-yl]phenyl]phenyl]ethanone is sourced from PubChem (CID 135252692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).