zinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane)

C22H44B2O4Zn — CID 86231835

IUPACzinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane)
SMILES[CH2-]CCCCB1OC(C)(C)C(C)(C)O1.[CH2-]CCCCB1OC(C)(C)C(C)(C)O1.[Zn+2]
InChIInChI=1S/2C11H22BO2.Zn/c2*1-6-7-8-9-12-13-10(2,3)11(4,5)14-12;/h2*1,6-9H2,2-5H3;/q2*-1;+2
InChIKeyJVIXGEHLMNPMSP-UHFFFAOYSA-N
MW459.60 g/mol
LogP6.16
Rot. Bonds8

About zinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane)

zinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane) (PubChem CID 86231835) has the molecular formula C22H44B2O4Zn and a molecular weight of 459.60 g/mol. Its IUPAC name is zinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane).

Molecular Properties

Compound Namezinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane)
PubChem CID86231835
Molecular FormulaC22H44B2O4Zn
Molecular Weight459.60 g/mol
Exact Mass458.27
IUPAC Namezinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane)
SMILES[CH2-]CCCCB1OC(C)(C)C(C)(C)O1.[CH2-]CCCCB1OC(C)(C)C(C)(C)O1.[Zn+2]
InChIInChI=1S/2C11H22BO2.Zn/c2*1-6-7-8-9-12-13-10(2,3)11(4,5)14-12;/h2*1,6-9H2,2-5H3;/q2*-1;+2
InChIKeyJVIXGEHLMNPMSP-UHFFFAOYSA-N
XLogP6.16
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-Tetramethyl-2-((tetramethyl-1,3,2-dioxaborolan-2-yl)methyl)-1,3,2-dioxaborolane
CID 11311685
4,4,5,5-Tetramethyl-2-(2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl)-1,3,2-dioxaborolane
CID 24859892
4,4,5,5-Tetramethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxy]-1,3,2-dioxaborolane
CID 14926002
4,4,5,5-Tetramethyl-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclobutyl]-1,3,2-dioxaborolane
CID 167726217
2-[2-Cyclopropyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177799972
4,4,5,5-Tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopentyl]-1,3,2-dioxaborolane
CID 154712175
4,4,5,5-Tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cycloheptyl]-1,3,2-dioxaborolane
CID 154713102
2,2'-(Propane-2,2-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 57567774
CID 68718447
CID 68718447
1,2-Bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexane
CID 76001522
2,2'-(Ethane-1,1-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 89798430
2,2'-(2-Methylpropane-1,1-diyl)bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolane)
CID 101876228

Frequently Asked Questions

What is the IUPAC name of zinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane)?
The IUPAC name of zinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane) (CID 86231835) is zinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane).
What is the SMILES notation for zinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane)?
The canonical SMILES for zinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane) is [CH2-]CCCCB1OC(C)(C)C(C)(C)O1.[CH2-]CCCCB1OC(C)(C)C(C)(C)O1.[Zn+2].
What is the InChIKey of zinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane)?
The InChIKey is JVIXGEHLMNPMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H22BO2.Zn/c2*1-6-7-8-9-12-13-10(2,3)11(4,5)14-12;/h2*1,6-9H2,2-5H3;/q2*-1;+2.
What are the key properties of zinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane)?
zinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane) has a molecular weight of 459.60 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(4,4,5,5-tetramethyl-2-pentyl-1,3,2-dioxaborolane) is sourced from PubChem (CID 86231835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).