tris(4-bromo-2,6-dimethylphenyl)borane

C24H24BBr3 — CID 46896100

IUPACtris(4-bromo-2,6-dimethylphenyl)borane
SMILESCc1cc(Br)cc(C)c1B(c1c(C)cc(Br)cc1C)c1c(C)cc(Br)cc1C
InChIInChI=1S/C24H24BBr3/c1-13-7-19(26)8-14(2)22(13)25(23-15(3)9-20(27)10-16(23)4)24-17(5)11-21(28)12-18(24)6/h7-12H,1-6H3
InChIKeyVOEYAZBVWMOXNF-UHFFFAOYSA-N
MW562.98 g/mol
LogP6.34
Rot. Bonds3

About tris(4-bromo-2,6-dimethylphenyl)borane

tris(4-bromo-2,6-dimethylphenyl)borane (PubChem CID 46896100) has the molecular formula C24H24BBr3 and a molecular weight of 562.98 g/mol. Its IUPAC name is tris(4-bromo-2,6-dimethylphenyl)borane.

Molecular Properties

Compound Nametris(4-bromo-2,6-dimethylphenyl)borane
PubChem CID46896100
Molecular FormulaC24H24BBr3
Molecular Weight562.98 g/mol
Exact Mass559.95
IUPAC Nametris(4-bromo-2,6-dimethylphenyl)borane
SMILESCc1cc(Br)cc(C)c1B(c1c(C)cc(Br)cc1C)c1c(C)cc(Br)cc1C
InChIInChI=1S/C24H24BBr3/c1-13-7-19(26)8-14(2)22(13)25(23-15(3)9-20(27)10-16(23)4)24-17(5)11-21(28)12-18(24)6/h7-12H,1-6H3
InChIKeyVOEYAZBVWMOXNF-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.98
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 tris(4-bromo-2,6-dimethylphenyl)borane?
The IUPAC name of tris(4-bromo-2,6-dimethylphenyl)borane (CID 46896100) is tris(4-bromo-2,6-dimethylphenyl)borane.
What is the SMILES notation for tris(4-bromo-2,6-dimethylphenyl)borane?
The canonical SMILES for tris(4-bromo-2,6-dimethylphenyl)borane is Cc1cc(Br)cc(C)c1B(c1c(C)cc(Br)cc1C)c1c(C)cc(Br)cc1C.
What is the InChIKey of tris(4-bromo-2,6-dimethylphenyl)borane?
The InChIKey is VOEYAZBVWMOXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BBr3/c1-13-7-19(26)8-14(2)22(13)25(23-15(3)9-20(27)10-16(23)4)24-17(5)11-21(28)12-18(24)6/h7-12H,1-6H3.
What are the key properties of tris(4-bromo-2,6-dimethylphenyl)borane?
tris(4-bromo-2,6-dimethylphenyl)borane has a molecular weight of 562.98 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-bromo-2,6-dimethylphenyl)borane is sourced from PubChem (CID 46896100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).