tributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane

C21H37NOSn — CID 22731088

IUPACtributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane
SMILESCCCC[Sn](C#Cc1ncc(C(C)(C)C)o1)(CCCC)CCCC
InChIInChI=1S/C9H10NO.3C4H9.Sn/c1-5-8-10-6-7(11-8)9(2,3)4;3*1-3-4-2;/h6H,2-4H3;3*1,3-4H2,2H3;
InChIKeyJJGPKUDFHJDYRJ-UHFFFAOYSA-N
MW438.24 g/mol
LogP6.71
Rot. Bonds9

About tributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane

tributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane (PubChem CID 22731088) has the molecular formula C21H37NOSn and a molecular weight of 438.24 g/mol. Its IUPAC name is tributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane.

Molecular Properties

Compound Nametributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane
PubChem CID22731088
Molecular FormulaC21H37NOSn
Molecular Weight438.24 g/mol
Exact Mass439.19
IUPAC Nametributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane
SMILESCCCC[Sn](C#Cc1ncc(C(C)(C)C)o1)(CCCC)CCCC
InChIInChI=1S/C9H10NO.3C4H9.Sn/c1-5-8-10-6-7(11-8)9(2,3)4;3*1-3-4-2;/h6H,2-4H3;3*1,3-4H2,2H3;
InChIKeyJJGPKUDFHJDYRJ-UHFFFAOYSA-N
XLogP6.71
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.24
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane?
The IUPAC name of tributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane (CID 22731088) is tributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane.
What is the SMILES notation for tributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane?
The canonical SMILES for tributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane is CCCC[Sn](C#Cc1ncc(C(C)(C)C)o1)(CCCC)CCCC.
What is the InChIKey of tributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane?
The InChIKey is JJGPKUDFHJDYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NO.3C4H9.Sn/c1-5-8-10-6-7(11-8)9(2,3)4;3*1-3-4-2;/h6H,2-4H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane?
tributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane has a molecular weight of 438.24 g/mol, XLogP of 6.71, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[2-(5-tert-butyl-1,3-oxazol-2-yl)ethynyl]stannane is sourced from PubChem (CID 22731088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).