2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene

C32H26F3NS — CID 169279853

About 2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene

2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 169279853) has the molecular formula C32H26F3NS and a molecular weight of 513.63 g/mol. Its IUPAC name is 2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 169279853
• Molecular Formula: C32H26F3NS
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.17
• IUPAC Name: 2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCC1CCc2c(cc(F)c(C#Cc3ccc(C#Cc4ccc(N=C=S)c(F)c4C)cc3)c2F)C1
• InChI: InChI=1S/C32H26F3NS/c1-3-4-5-24-12-15-27-26(18-24)19-29(33)28(32(27)35)16-11-23-8-6-22(7-9-23)10-13-25-14-17-30(36-20-37)31(34)21(25)2/h6-9,14,17,19,24H,3-5,12,15,18H2,1-2H3
• InChIKey: IAOQZNQVJZNYDB-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 12.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene (CID 169279853) is 2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene is CCCCC1CCc2c(cc(F)c(C#Cc3ccc(C#Cc4ccc(N=C=S)c(F)c4C)cc3)c2F)C1.

What is the InChIKey of 2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

The InChIKey is IAOQZNQVJZNYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26F3NS/c1-3-4-5-24-12-15-27-26(18-24)19-29(33)28(32(27)35)16-11-23-8-6-22(7-9-23)10-13-25-14-17-30(36-20-37)31(34)21(25)2/h6-9,14,17,19,24H,3-5,12,15,18H2,1-2H3.

What are the key properties of 2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene?

2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 513.63 g/mol, XLogP of 8.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-5,7-difluoro-6-[2-[4-[2-(3-fluoro-4-isothiocyanato-2-methylphenyl)ethynyl]phenyl]ethynyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 169279853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).