4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane

C22H37BO2 — CID 134944958

IUPAC4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC(C)c1cc(C(C)C)c(CB2OC(C)(C)C(C)(C)O2)c(C(C)C)c1
InChIInChI=1S/C22H37BO2/c1-14(2)17-11-18(15(3)4)20(19(12-17)16(5)6)13-23-24-21(7,8)22(9,10)25-23/h11-12,14-16H,13H2,1-10H3
InChIKeyPUYSHAUTZZNSMB-UHFFFAOYSA-N
MW344.35 g/mol
LogP6.23
Rot. Bonds5

About 4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane (PubChem CID 134944958) has the molecular formula C22H37BO2 and a molecular weight of 344.35 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane
PubChem CID134944958
Molecular FormulaC22H37BO2
Molecular Weight344.35 g/mol
Exact Mass344.29
IUPAC Name4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane
SMILESCC(C)c1cc(C(C)C)c(CB2OC(C)(C)C(C)(C)O2)c(C(C)C)c1
InChIInChI=1S/C22H37BO2/c1-14(2)17-11-18(15(3)4)20(19(12-17)16(5)6)13-23-24-21(7,8)22(9,10)25-23/h11-12,14-16H,13H2,1-10H3
InChIKeyPUYSHAUTZZNSMB-UHFFFAOYSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.35
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane (CID 134944958) is 4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane is CC(C)c1cc(C(C)C)c(CB2OC(C)(C)C(C)(C)O2)c(C(C)C)c1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane?
The InChIKey is PUYSHAUTZZNSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37BO2/c1-14(2)17-11-18(15(3)4)20(19(12-17)16(5)6)13-23-24-21(7,8)22(9,10)25-23/h11-12,14-16H,13H2,1-10H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane has a molecular weight of 344.35 g/mol, XLogP of 6.23, 5 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-[[2,4,6-tri(propan-2-yl)phenyl]methyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 134944958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).