2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H17BO2 — CID 138376291

IUPAC2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C12H17BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h5-9H,1-4H3/i5D
InChIKeyKKLCYBZPQDOFQK-UICOGKGYSA-N
MW205.08 g/mol
LogP1.99
Rot. Bonds1

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

2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 138376291) has the molecular formula C12H17BO2 and a molecular weight of 205.08 g/mol. Its IUPAC name is 2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID138376291
Molecular FormulaC12H17BO2
Molecular Weight205.08 g/mol
Exact Mass205.14
IUPAC Name2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[2H]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C12H17BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h5-9H,1-4H3/i5D
InChIKeyKKLCYBZPQDOFQK-UICOGKGYSA-N
XLogP1.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.08
LogP ≤ 51.99
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

prop-1-ene;4,4,5,5-tetramethyl-2-phenyl-1,3,2-dioxaborolane
CID 160688261
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
2-[4-[bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175003958
methanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 158702164
triphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]germane
CID 169031106
methyl-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 171832535
4,4,5,5-tetramethyl-2-[4-(2-phenylethynyl)phenyl]-1,3,2-dioxaborolane
CID 57416880
4,4,5,5-tetramethyl-2-[4-(2-phenylethyl)phenyl]-1,3,2-dioxaborolane
CID 102447774
2-[4-[2,5-dimethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164738613
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
molecular hydrogen;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 176565581
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzene-1,3-diol
CID 144987923

Frequently Asked Questions

What is the IUPAC name of 2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 138376291) is 2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [2H]c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KKLCYBZPQDOFQK-UICOGKGYSA-N. The full InChI is InChI=1S/C12H17BO2/c1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10/h5-9H,1-4H3/i5D.
What are the key properties of 2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 205.08 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-deuteriophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 138376291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).