tributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane

C25H34F6OSn — CID 171932374

IUPACtributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C(\C#CC(F)(F)F)c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C13H7F6O.3C4H9.Sn/c1-20-11-4-2-9(3-5-11)10(8-13(17,18)19)6-7-12(14,15)16;3*1-3-4-2;/h2-5H,1H3;3*1,3-4H2,2H3;
InChIKeyKJGQGUIVBYDWEM-UHFFFAOYSA-N
MW583.25 g/mol
LogP8.97
Rot. Bonds12

About tributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane

tributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane (PubChem CID 171932374) has the molecular formula C25H34F6OSn and a molecular weight of 583.25 g/mol. Its IUPAC name is tributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane.

Molecular Properties

Compound Nametributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane
PubChem CID171932374
Molecular FormulaC25H34F6OSn
Molecular Weight583.25 g/mol
Exact Mass584.15
IUPAC Nametributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)/C(=C(\C#CC(F)(F)F)c1ccc(OC)cc1)C(F)(F)F
InChIInChI=1S/C13H7F6O.3C4H9.Sn/c1-20-11-4-2-9(3-5-11)10(8-13(17,18)19)6-7-12(14,15)16;3*1-3-4-2;/h2-5H,1H3;3*1,3-4H2,2H3;
InChIKeyKJGQGUIVBYDWEM-UHFFFAOYSA-N
XLogP8.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.25
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane?
The IUPAC name of tributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane (CID 171932374) is tributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane.
What is the SMILES notation for tributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane?
The canonical SMILES for tributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane is CCCC[Sn](CCCC)(CCCC)/C(=C(\C#CC(F)(F)F)c1ccc(OC)cc1)C(F)(F)F.
What is the InChIKey of tributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane?
The InChIKey is KJGQGUIVBYDWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F6O.3C4H9.Sn/c1-20-11-4-2-9(3-5-11)10(8-13(17,18)19)6-7-12(14,15)16;3*1-3-4-2;/h2-5H,1H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane?
tributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane has a molecular weight of 583.25 g/mol, XLogP of 8.97, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(Z)-1,1,1,6,6,6-hexafluoro-3-(4-methoxyphenyl)hex-2-en-4-yn-2-yl]stannane is sourced from PubChem (CID 171932374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).