bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane

C24H25BBr2 — CID 54284397

IUPACbis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane
SMILESCc1cc(C)c(B(c2ccccc2)c2c(C)cc(C)cc2CBr)c(CBr)c1
InChIInChI=1S/C24H25BBr2/c1-16-10-18(3)23(20(12-16)14-26)25(22-8-6-5-7-9-22)24-19(4)11-17(2)13-21(24)15-27/h5-13H,14-15H2,1-4H3
InChIKeyRTBRYKGIVHCDSY-UHFFFAOYSA-N
MW484.08 g/mol
LogP5.23
Rot. Bonds5

About bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane

bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane (PubChem CID 54284397) has the molecular formula C24H25BBr2 and a molecular weight of 484.08 g/mol. Its IUPAC name is bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane.

Molecular Properties

Compound Namebis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane
PubChem CID54284397
Molecular FormulaC24H25BBr2
Molecular Weight484.08 g/mol
Exact Mass482.04
IUPAC Namebis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane
SMILESCc1cc(C)c(B(c2ccccc2)c2c(C)cc(C)cc2CBr)c(CBr)c1
InChIInChI=1S/C24H25BBr2/c1-16-10-18(3)23(20(12-16)14-26)25(22-8-6-5-7-9-22)24-19(4)11-17(2)13-21(24)15-27/h5-13H,14-15H2,1-4H3
InChIKeyRTBRYKGIVHCDSY-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.08
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane?
The IUPAC name of bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane (CID 54284397) is bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane.
What is the SMILES notation for bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane?
The canonical SMILES for bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane is Cc1cc(C)c(B(c2ccccc2)c2c(C)cc(C)cc2CBr)c(CBr)c1.
What is the InChIKey of bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane?
The InChIKey is RTBRYKGIVHCDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BBr2/c1-16-10-18(3)23(20(12-16)14-26)25(22-8-6-5-7-9-22)24-19(4)11-17(2)13-21(24)15-27/h5-13H,14-15H2,1-4H3.
What are the key properties of bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane?
bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane has a molecular weight of 484.08 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(bromomethyl)-4,6-dimethylphenyl]-phenylborane is sourced from PubChem (CID 54284397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).