tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane

C28H49BO2Sn — CID 71714704

IUPACtritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane
SMILESCC/C(B1OC(C)(C)C(C)(C)O1)=C(\c1ccccc1)[Sn](C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H22BO2.3C4H9.Sn/c1-6-14(12-13-10-8-7-9-11-13)17-18-15(2,3)16(4,5)19-17;3*1-4(2)3;/h7-11H,6H2,1-5H3;3*1-3H3;
InChIKeyYTBFZTADMAGGEM-UHFFFAOYSA-N
MW547.22 g/mol
LogP8.87
Rot. Bonds4

About tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane

tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane (PubChem CID 71714704) has the molecular formula C28H49BO2Sn and a molecular weight of 547.22 g/mol. Its IUPAC name is tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane.

Molecular Properties

Compound Nametritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane
PubChem CID71714704
Molecular FormulaC28H49BO2Sn
Molecular Weight547.22 g/mol
Exact Mass548.28
IUPAC Nametritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane
SMILESCC/C(B1OC(C)(C)C(C)(C)O1)=C(\c1ccccc1)[Sn](C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H22BO2.3C4H9.Sn/c1-6-14(12-13-10-8-7-9-11-13)17-18-15(2,3)16(4,5)19-17;3*1-4(2)3;/h7-11H,6H2,1-5H3;3*1-3H3;
InChIKeyYTBFZTADMAGGEM-UHFFFAOYSA-N
XLogP8.87
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.22
LogP ≤ 58.87
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-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritert-butylstannylhex-1-enyl]benzonitrile
CID 71714708
2-[(E)-1,3-diphenylpent-2-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46220785
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
4,4,5,5-tetramethyl-2-[(E)-3-phenylbut-2-en-2-yl]-1,3,2-dioxaborolane
CID 11196194
tritert-butyl-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oct-2-en-2-yl]stannane
CID 71714741
4,4,5,5-tetramethyl-2-(1,3,3,3-tetrafluoro-2-phenylprop-1-enyl)-1,3,2-dioxaborolane
CID 171112040
4,4,5,5-tetramethyl-2-[4-phenyl-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1,3,2-dioxaborolane
CID 132917896
[3-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]-triphenylsilane
CID 139833210
2-[2-(3-bromophenyl)-1-fluoro-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113032
4,4,5,5-tetramethyl-2-[(3E,5E)-6-phenylhexa-3,5-dien-3-yl]-1,3,2-dioxaborolane
CID 154711820
ethyl (Z)-2,2-difluoro-3-methyl-4-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-enoate
CID 138976356
1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 171112305

Frequently Asked Questions

What is the IUPAC name of tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane?
The IUPAC name of tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane (CID 71714704) is tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane.
What is the SMILES notation for tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane?
The canonical SMILES for tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane is CC/C(B1OC(C)(C)C(C)(C)O1)=C(\c1ccccc1)[Sn](C(C)(C)C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane?
The InChIKey is YTBFZTADMAGGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BO2.3C4H9.Sn/c1-6-14(12-13-10-8-7-9-11-13)17-18-15(2,3)16(4,5)19-17;3*1-4(2)3;/h7-11H,6H2,1-5H3;3*1-3H3;.
What are the key properties of tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane?
tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane has a molecular weight of 547.22 g/mol, XLogP of 8.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tritert-butyl-[(E)-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]stannane is sourced from PubChem (CID 71714704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).