4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane

C17H23BO2 — CID 135048637

IUPAC4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(C#CCCCc2ccccc2)OC1(C)C
InChIInChI=1S/C17H23BO2/c1-16(2)17(3,4)20-18(19-16)14-10-6-9-13-15-11-7-5-8-12-15/h5,7-8,11-12H,6,9,13H2,1-4H3
InChIKeyACZDFUWCXNFSEZ-UHFFFAOYSA-N
MW270.18 g/mol
LogP3.64
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane (PubChem CID 135048637) has the molecular formula C17H23BO2 and a molecular weight of 270.18 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane
PubChem CID135048637
Molecular FormulaC17H23BO2
Molecular Weight270.18 g/mol
Exact Mass270.18
IUPAC Name4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(C#CCCCc2ccccc2)OC1(C)C
InChIInChI=1S/C17H23BO2/c1-16(2)17(3,4)20-18(19-16)14-10-6-9-13-15-11-7-5-8-12-15/h5,7-8,11-12H,6,9,13H2,1-4H3
InChIKeyACZDFUWCXNFSEZ-UHFFFAOYSA-N
XLogP3.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.18
LogP ≤ 53.64
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-tetramethyl-2-(5-phenylpentan-2-yl)-1,3,2-dioxaborolane
CID 165350697
(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 168919733
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040
8-iodooct-4-ynylbenzene
CID 139920502
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
6,6-dichlorohex-4-ynylbenzene
CID 164665221
(3S)-2-methyl-8-phenyloct-4-yn-3-ol
CID 11991329
2-pentyl-5-(5-phenylpent-1-ynyl)furan
CID 141073846
4,4,5,5-tetramethyl-2-[(E)-7-phenylhept-3-en-2-yl]-1,3,2-dioxaborolane
CID 101377681
4-phenylbutylbenzene
CID 141301927
(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
triethyl(5-phenylpent-1-ynoxy)silane
CID 67428046

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane (CID 135048637) is 4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane is CC1(C)OB(C#CCCCc2ccccc2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane?
The InChIKey is ACZDFUWCXNFSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BO2/c1-16(2)17(3,4)20-18(19-16)14-10-6-9-13-15-11-7-5-8-12-15/h5,7-8,11-12H,6,9,13H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane has a molecular weight of 270.18 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-(5-phenylpent-1-ynyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 135048637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).