8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine

C42H28F3NS — CID 170294498

About 8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine

8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine (PubChem CID 170294498) has the molecular formula C42H28F3NS and a molecular weight of 635.75 g/mol. Its IUPAC name is 8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine
• PubChem CID: 170294498
• Molecular Formula: C42H28F3NS
• Molecular Weight: 635.75 g/mol
• Exact Mass: 635.19
• IUPAC Name: 8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine
• SMILES: CCc1cc(-c2ccc(-c3ccc4ccc(-c5ccc(-c6cccc7c6sc6ncccc67)cc5)cc4c3)cc2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C42H28F3NS/c1-2-26-21-34(25-36(22-26)42(43,44)45)29-10-8-27(9-11-29)32-18-14-30-15-19-33(24-35(30)23-32)28-12-16-31(17-13-28)37-5-3-6-38-39-7-4-20-46-41(39)47-40(37)38/h3-25H,2H2,1H3
• InChIKey: PMHDPCILHBFLBG-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 12.89 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.75
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine?

The IUPAC name of 8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine (CID 170294498) is 8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine.

What is the SMILES notation for 8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine?

The canonical SMILES for 8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine is CCc1cc(-c2ccc(-c3ccc4ccc(-c5ccc(-c6cccc7c6sc6ncccc67)cc5)cc4c3)cc2)cc(C(F)(F)F)c1.

What is the InChIKey of 8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine?

The InChIKey is PMHDPCILHBFLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28F3NS/c1-2-26-21-34(25-36(22-26)42(43,44)45)29-10-8-27(9-11-29)32-18-14-30-15-19-33(24-35(30)23-32)28-12-16-31(17-13-28)37-5-3-6-38-39-7-4-20-46-41(39)47-40(37)38/h3-25H,2H2,1H3.

What are the key properties of 8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine?

8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine has a molecular weight of 635.75 g/mol, XLogP of 12.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[7-[4-[3-ethyl-5-(trifluoromethyl)phenyl]phenyl]naphthalen-2-yl]phenyl]-[1]benzothiolo[2,3-b]pyridine is sourced from PubChem (CID 170294498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).