1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

C₄₂H₃₇F₃N₂OS — CID 176623415

About 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine

1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (PubChem CID 176623415) has the molecular formula C₄₂H₃₇F₃N₂OS and a molecular weight of 674.83 g/mol. Its IUPAC name is 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

• Compound Name: 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
• PubChem CID: 176623415
• Molecular Formula: C₄₂H₃₇F₃N₂OS
• Molecular Weight: 674.83 g/mol
• Exact Mass: 674.26
• IUPAC Name: 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
• SMILES: Cc1cc(Oc2cc(-c3nccc4c3sc3cc(CC(C)(C)C(F)(F)F)ccc34)cc3ccccc23)cc(-c2cc(C(C)(C)C)ccn2)c1
• InChI: InChI=1S/C42H37F3N2OS/c1-25-17-28(35-23-30(13-15-46-35)40(2,3)4)21-31(18-25)48-36-22-29(20-27-9-7-8-10-32(27)36)38-39-34(14-16-47-38)33-12-11-26(19-37(33)49-39)24-41(5,6)42(43,44)45/h7-23H,24H2,1-6H3
• InChIKey: UGHKZDXNSZDBMB-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 35.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.83
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?

The IUPAC name of 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine (CID 176623415) is 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine.

What is the SMILES notation for 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?

The canonical SMILES for 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is Cc1cc(Oc2cc(-c3nccc4c3sc3cc(CC(C)(C)C(F)(F)F)ccc34)cc3ccccc23)cc(-c2cc(C(C)(C)C)ccn2)c1.

What is the InChIKey of 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?

The InChIKey is UGHKZDXNSZDBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37F3N2OS/c1-25-17-28(35-23-30(13-15-46-35)40(2,3)4)21-31(18-25)48-36-22-29(20-27-9-7-8-10-32(27)36)38-39-34(14-16-47-38)33-12-11-26(19-37(33)49-39)24-41(5,6)42(43,44)45/h7-23H,24H2,1-6H3.

What are the key properties of 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine?

1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 674.83 g/mol, XLogP of 12.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 176623415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176623415 — identifiers, structure, computed properties (public domain)

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