[4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate

C32H25F4NS — CID 174156983

About [4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate

[4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate (PubChem CID 174156983) has the molecular formula C32H25F4NS and a molecular weight of 531.62 g/mol. Its IUPAC name is [4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate.

Molecular Properties

• Compound Name: [4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
• PubChem CID: 174156983
• Molecular Formula: C32H25F4NS
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.16
• IUPAC Name: [4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate
• SMILES: CCCCCC1CCc2c(cc(F)c(C#Cc3ccc(C#Cc4cc(F)c(SC#N)c(F)c4)cc3)c2F)C1
• InChI: InChI=1S/C32H25F4NS/c1-2-3-4-5-23-13-14-26-25(16-23)19-28(33)27(31(26)36)15-12-22-8-6-21(7-9-22)10-11-24-17-29(34)32(38-20-37)30(35)18-24/h6-9,17-19,23H,2-5,13-14,16H2,1H3
• InChIKey: NGXSYQRUMHPXNV-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 23.79 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate?

The IUPAC name of [4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate (CID 174156983) is [4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate.

What is the SMILES notation for [4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate?

The canonical SMILES for [4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate is CCCCCC1CCc2c(cc(F)c(C#Cc3ccc(C#Cc4cc(F)c(SC#N)c(F)c4)cc3)c2F)C1.

What is the InChIKey of [4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate?

The InChIKey is NGXSYQRUMHPXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F4NS/c1-2-3-4-5-23-13-14-26-25(16-23)19-28(33)27(31(26)36)15-12-22-8-6-21(7-9-22)10-11-24-17-29(34)32(38-20-37)30(35)18-24/h6-9,17-19,23H,2-5,13-14,16H2,1H3.

What are the key properties of [4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate?

[4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate has a molecular weight of 531.62 g/mol, XLogP of 8.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2-(1,3-difluoro-6-pentyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethynyl]phenyl]ethynyl]-2,6-difluorophenyl] thiocyanate is sourced from PubChem (CID 174156983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).