2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene

C39H35F2NS — CID 169279765

About 2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene

2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene (PubChem CID 169279765) has the molecular formula C39H35F2NS and a molecular weight of 587.78 g/mol. Its IUPAC name is 2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 169279765
• Molecular Formula: C39H35F2NS
• Molecular Weight: 587.78 g/mol
• Exact Mass: 587.25
• IUPAC Name: 2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCC1CCc2c(cc(F)c(C#Cc3ccc(-c4ccc(/C=C/c5ccc(N=C=S)cc5CC)cc4)cc3)c2F)C1
• InChI: InChI=1S/C39H35F2NS/c1-3-5-6-29-13-21-36-34(23-29)25-38(40)37(39(36)41)22-12-28-10-17-33(18-11-28)32-15-8-27(9-16-32)7-14-31-19-20-35(42-26-43)24-30(31)4-2/h7-11,14-20,24-25,29H,3-6,13,21,23H2,1-2H3/b14-7+
• InChIKey: BUBSLUYEAWOTNC-VGOFMYFVSA-N
• XLogP: 10.79
• TPSA: 12.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.78
LogP ≤ 5	10.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene (CID 169279765) is 2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene is CCCCC1CCc2c(cc(F)c(C#Cc3ccc(-c4ccc(/C=C/c5ccc(N=C=S)cc5CC)cc4)cc3)c2F)C1.

What is the InChIKey of 2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?

The InChIKey is BUBSLUYEAWOTNC-VGOFMYFVSA-N. The full InChI is InChI=1S/C39H35F2NS/c1-3-5-6-29-13-21-36-34(23-29)25-38(40)37(39(36)41)22-12-28-10-17-33(18-11-28)32-15-8-27(9-16-32)7-14-31-19-20-35(42-26-43)24-30(31)4-2/h7-11,14-20,24-25,29H,3-6,13,21,23H2,1-2H3/b14-7+.

What are the key properties of 2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene?

2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene has a molecular weight of 587.78 g/mol, XLogP of 10.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-[2-[4-[4-[(E)-2-(2-ethyl-4-isothiocyanatophenyl)ethenyl]phenyl]phenyl]ethynyl]-5,7-difluoro-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 169279765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).