6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene

C31H25F2NS — CID 169279781

About 6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene

6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 169279781) has the molecular formula C31H25F2NS and a molecular weight of 481.61 g/mol. Its IUPAC name is 6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 169279781
• Molecular Formula: C31H25F2NS
• Molecular Weight: 481.61 g/mol
• Exact Mass: 481.17
• IUPAC Name: 6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCC1CCc2cc(C#Cc3ccc(C#Cc4cc(F)c(N=C=S)c(F)c4)c(C)c3)ccc2C1
• InChI: InChI=1S/C31H25F2NS/c1-3-4-22-8-13-28-17-24(9-14-27(28)16-22)6-5-23-7-11-26(21(2)15-23)12-10-25-18-29(32)31(34-20-35)30(33)19-25/h7,9,11,14-15,17-19,22H,3-4,8,13,16H2,1-2H3
• InChIKey: OUCLNGWKXSDATI-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 12.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.61
LogP ≤ 5	7.71
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 6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene (CID 169279781) is 6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene is CCCC1CCc2cc(C#Cc3ccc(C#Cc4cc(F)c(N=C=S)c(F)c4)c(C)c3)ccc2C1.

What is the InChIKey of 6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene?

The InChIKey is OUCLNGWKXSDATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2NS/c1-3-4-22-8-13-28-17-24(9-14-27(28)16-22)6-5-23-7-11-26(21(2)15-23)12-10-25-18-29(32)31(34-20-35)30(33)19-25/h7,9,11,14-15,17-19,22H,3-4,8,13,16H2,1-2H3.

What are the key properties of 6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene?

6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 481.61 g/mol, XLogP of 7.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[2-(3,5-difluoro-4-isothiocyanatophenyl)ethynyl]-3-methylphenyl]ethynyl]-2-propyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 169279781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).