6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene

C32H27F2NS — CID 169279798

About 6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene

6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 169279798) has the molecular formula C32H27F2NS and a molecular weight of 495.64 g/mol. Its IUPAC name is 6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 169279798
• Molecular Formula: C32H27F2NS
• Molecular Weight: 495.64 g/mol
• Exact Mass: 495.18
• IUPAC Name: 6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCC1CCc2c(ccc(C#Cc3ccc(C#Cc4ccc(N=C=S)c(F)c4)cc3CC)c2F)C1
• InChI: InChI=1S/C32H27F2NS/c1-3-5-22-9-16-29-28(19-22)15-14-27(32(29)34)13-12-26-11-8-23(18-25(26)4-2)6-7-24-10-17-31(35-21-36)30(33)20-24/h8,10-11,14-15,17-18,20,22H,3-5,9,16,19H2,1-2H3
• InChIKey: RXIIBGCXLWJWGC-UHFFFAOYSA-N
• XLogP: 7.97
• TPSA: 12.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.64
LogP ≤ 5	7.97
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-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene (CID 169279798) is 6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene.

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

The canonical SMILES for 6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene is CCCC1CCc2c(ccc(C#Cc3ccc(C#Cc4ccc(N=C=S)c(F)c4)cc3CC)c2F)C1.

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

The InChIKey is RXIIBGCXLWJWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2NS/c1-3-5-22-9-16-29-28(19-22)15-14-27(32(29)34)13-12-26-11-8-23(18-25(26)4-2)6-7-24-10-17-31(35-21-36)30(33)20-24/h8,10-11,14-15,17-18,20,22H,3-5,9,16,19H2,1-2H3.

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

6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 495.64 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-ethyl-4-[2-(3-fluoro-4-isothiocyanatophenyl)ethynyl]phenyl]ethynyl]-5-fluoro-2-propyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 169279798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).