2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane

C24H40BBrO2 — CID 177401957

IUPAC2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane
SMILESCC(C)CC1(CC(C)C)OB(c2ccccc2Br)OC1(CC(C)C)CC(C)C
InChIInChI=1S/C24H40BBrO2/c1-17(2)13-23(14-18(3)4)24(15-19(5)6,16-20(7)8)28-25(27-23)21-11-9-10-12-22(21)26/h9-12,17-20H,13-16H2,1-8H3
InChIKeyWAOYMGPEKKUDII-UHFFFAOYSA-N
MW451.30 g/mol
LogP6.85
Rot. Bonds9

About 2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane

2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane (PubChem CID 177401957) has the molecular formula C24H40BBrO2 and a molecular weight of 451.30 g/mol. Its IUPAC name is 2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane
PubChem CID177401957
Molecular FormulaC24H40BBrO2
Molecular Weight451.30 g/mol
Exact Mass450.23
IUPAC Name2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane
SMILESCC(C)CC1(CC(C)C)OB(c2ccccc2Br)OC1(CC(C)C)CC(C)C
InChIInChI=1S/C24H40BBrO2/c1-17(2)13-23(14-18(3)4)24(15-19(5)6,16-20(7)8)28-25(27-23)21-11-9-10-12-22(21)26/h9-12,17-20H,13-16H2,1-8H3
InChIKeyWAOYMGPEKKUDII-UHFFFAOYSA-N
XLogP6.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.30
LogP ≤ 56.85
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 2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane (CID 177401957) is 2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane is CC(C)CC1(CC(C)C)OB(c2ccccc2Br)OC1(CC(C)C)CC(C)C.
What is the InChIKey of 2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane?
The InChIKey is WAOYMGPEKKUDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40BBrO2/c1-17(2)13-23(14-18(3)4)24(15-19(5)6,16-20(7)8)28-25(27-23)21-11-9-10-12-22(21)26/h9-12,17-20H,13-16H2,1-8H3.
What are the key properties of 2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane?
2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane has a molecular weight of 451.30 g/mol, XLogP of 6.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-4,4,5,5-tetrakis(2-methylpropyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 177401957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).