tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane

C27H47BO2Sn — CID 177404903

IUPACtributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)C/C(=C\c1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BO2.3C4H9.Sn/c1-12(11-13-9-7-6-8-10-13)16-17-14(2,3)15(4,5)18-16;3*1-3-4-2;/h6-11H,1H2,2-5H3;3*1,3-4H2,2H3;/b12-11+;;;;
InChIKeyMFWKMWKZPMTGFQ-MOSUJMLHSA-N
MW533.19 g/mol
LogP8.55
Rot. Bonds13

About tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane

tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane (PubChem CID 177404903) has the molecular formula C27H47BO2Sn and a molecular weight of 533.19 g/mol. Its IUPAC name is tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane.

Molecular Properties

Compound Nametributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane
PubChem CID177404903
Molecular FormulaC27H47BO2Sn
Molecular Weight533.19 g/mol
Exact Mass534.27
IUPAC Nametributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane
SMILESCCCC[Sn](CCCC)(CCCC)C/C(=C\c1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BO2.3C4H9.Sn/c1-12(11-13-9-7-6-8-10-13)16-17-14(2,3)15(4,5)18-16;3*1-3-4-2;/h6-11H,1H2,2-5H3;3*1,3-4H2,2H3;/b12-11+;;;;
InChIKeyMFWKMWKZPMTGFQ-MOSUJMLHSA-N
XLogP8.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.19
LogP ≤ 58.55
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-[(E)-1-phenylhex-1-en-2-yl]-1,3,2-dioxaborolane
CID 10957083
4,4,5,5-tetramethyl-2-[(Z)-1-phenylpent-1-en-2-yl]-1,3,2-dioxaborolane
CID 66553482
3-(4-benzylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802449
4,4,5,5-tetramethyl-2-[(3E,5E)-6-phenylhexa-3,5-dien-3-yl]-1,3,2-dioxaborolane
CID 154711820
tributyl-[(E)-1-fluoro-2-phenylethenyl]stannane
CID 10862504
2-[(E,4E)-4-benzylideneoct-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102415954
3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
trimethyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]silane
CID 102226563
3-(3-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802337
4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170805944
4-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170802686
3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801374

Frequently Asked Questions

What is the IUPAC name of tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane?
The IUPAC name of tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane (CID 177404903) is tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane.
What is the SMILES notation for tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane?
The canonical SMILES for tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane is CCCC[Sn](CCCC)(CCCC)C/C(=C\c1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane?
The InChIKey is MFWKMWKZPMTGFQ-MOSUJMLHSA-N. The full InChI is InChI=1S/C15H20BO2.3C4H9.Sn/c1-12(11-13-9-7-6-8-10-13)16-17-14(2,3)15(4,5)18-16;3*1-3-4-2;/h6-11H,1H2,2-5H3;3*1,3-4H2,2H3;/b12-11+;;;;.
What are the key properties of tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane?
tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane has a molecular weight of 533.19 g/mol, XLogP of 8.55, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]stannane is sourced from PubChem (CID 177404903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).