tributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane

C23H45BO2Sn — CID 167311332

IUPACtributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2
InChIInChI=1S/C11H18BO2.3C4H9.Sn/c1-9(2)10(3,4)14-12(13-9)11-5-8(6-11)7-11;3*1-3-4-2;/h5-7H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyMVZFXDRFIZTPIH-UHFFFAOYSA-N
MW483.13 g/mol
LogP7.61
Rot. Bonds11

About tributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane

tributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane (PubChem CID 167311332) has the molecular formula C23H45BO2Sn and a molecular weight of 483.13 g/mol. Its IUPAC name is tributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane.

Molecular Properties

Compound Nametributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane
PubChem CID167311332
Molecular FormulaC23H45BO2Sn
Molecular Weight483.13 g/mol
Exact Mass484.25
IUPAC Nametributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2
InChIInChI=1S/C11H18BO2.3C4H9.Sn/c1-9(2)10(3,4)14-12(13-9)11-5-8(6-11)7-11;3*1-3-4-2;/h5-7H2,1-4H3;3*1,3-4H2,2H3;
InChIKeyMVZFXDRFIZTPIH-UHFFFAOYSA-N
XLogP7.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.13
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[3-[(E)-oct-1-enyl]-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
CID 164510862
tributyl-(1-fluorocyclopropyl)stannane
CID 178118319
2-[(1R,2R)-2-butylcyclopropyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15148448
2-heptadecyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 146165208
4,4,5,5-tetramethyl-2-[(1S,2S)-2-pentylcyclopropyl]-1,3,2-dioxaborolane
CID 102005638
2-(2-decylcyclopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102159364
2-ethyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;propane
CID 143883669
2-[3-(2-bromophenyl)-1-bicyclo[1.1.1]pentanyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164510866
tributyl-(1-butylcyclopenta-2,4-dien-1-yl)stannane
CID 71382304
4,4,5,5-tetramethyl-2-[3-(1-phenylcyclopropyl)-1-bicyclo[1.1.1]pentanyl]-1,3,2-dioxaborolane
CID 164510813
2-(1-isocyanocyclopropyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155973440
4,4,6,6-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborinane
CID 161385884

Frequently Asked Questions

What is the IUPAC name of tributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane?
The IUPAC name of tributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane (CID 167311332) is tributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane.
What is the SMILES notation for tributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane?
The canonical SMILES for tributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane is CCCC[Sn](CCCC)(CCCC)C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2.
What is the InChIKey of tributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane?
The InChIKey is MVZFXDRFIZTPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BO2.3C4H9.Sn/c1-9(2)10(3,4)14-12(13-9)11-5-8(6-11)7-11;3*1-3-4-2;/h5-7H2,1-4H3;3*1,3-4H2,2H3;.
What are the key properties of tributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane?
tributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane has a molecular weight of 483.13 g/mol, XLogP of 7.61, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]stannane is sourced from PubChem (CID 167311332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).