tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane

C26H53BO2Sn — CID 71714741

IUPACtritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane
SMILESCCCCC/C(B1OC(C)(C)C(C)(C)O1)=C(\C)[Sn](C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H26BO2.3C4H9.Sn/c1-7-9-10-11-12(8-2)15-16-13(3,4)14(5,6)17-15;3*1-4(2)3;/h7,9-11H2,1-6H3;3*1-3H3;
InChIKeyQTWYYYAFCSBPPI-UHFFFAOYSA-N
MW527.23 g/mol
LogP8.90
Rot. Bonds6

About tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane

tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane (PubChem CID 71714741) has the molecular formula C26H53BO2Sn and a molecular weight of 527.23 g/mol. Its IUPAC name is tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane.

Molecular Properties

Compound Nametritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane
PubChem CID71714741
Molecular FormulaC26H53BO2Sn
Molecular Weight527.23 g/mol
Exact Mass528.32
IUPAC Nametritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane
SMILESCCCCC/C(B1OC(C)(C)C(C)(C)O1)=C(\C)[Sn](C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H26BO2.3C4H9.Sn/c1-7-9-10-11-12(8-2)15-16-13(3,4)14(5,6)17-15;3*1-4(2)3;/h7,9-11H2,1-6H3;3*1-3H3;
InChIKeyQTWYYYAFCSBPPI-UHFFFAOYSA-N
XLogP8.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.23
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile
CID 71714708
4,4,5,5-tetramethyl-2-[(Z)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]-1,3,2-dioxaborolane
CID 134904589
4,4,5,5-tetramethyl-2-[(Z)-2-methyldodec-1-enyl]-1,3,2-dioxaborolane
CID 100969381
2-[(Z)-1-bromo-5-methylideneundec-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134979397
2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146165208
2-butyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]hexanal
CID 132594455
chloro-dimethyl-[(Z)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dec-1-en-2-yl]silane
CID 135053340
(Z)-1-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-ene-1,3-diamine
CID 144665195
6-ethylidenehexadecane
CID 169207706
(6E,8E)-6,9-dimethyltetradeca-6,8-diene
CID 16741365
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)heptan-2-ol
CID 154719027
N-dodecyl-4,4,5,5-tetramethyl-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine
CID 132534009

Frequently Asked Questions

What is the IUPAC name of tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane?
The IUPAC name of tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane (CID 71714741) is tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane.
What is the SMILES notation for tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane?
The canonical SMILES for tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane is CCCCC/C(B1OC(C)(C)C(C)(C)O1)=C(\C)[Sn](C(C)(C)C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane?
The InChIKey is QTWYYYAFCSBPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BO2.3C4H9.Sn/c1-7-9-10-11-12(8-2)15-16-13(3,4)14(5,6)17-15;3*1-4(2)3;/h7,9-11H2,1-6H3;3*1-3H3;.
What are the key properties of tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane?
tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane has a molecular weight of 527.23 g/mol, XLogP of 8.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane is sourced from PubChem (CID 71714741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).