tris(2,6-dibromo-3-ethylphenyl)borane

C24H21BBr6 — CID 87743673

IUPACtris(2,6-dibromo-3-ethylphenyl)borane
SMILESCCc1ccc(Br)c(B(c2c(Br)ccc(CC)c2Br)c2c(Br)ccc(CC)c2Br)c1Br
InChIInChI=1S/C24H21BBr6/c1-4-13-7-10-16(26)19(22(13)29)25(20-17(27)11-8-14(5-2)23(20)30)21-18(28)12-9-15(6-3)24(21)31/h7-12H,4-6H2,1-3H3
InChIKeySXWXRBBAHXLDBK-UHFFFAOYSA-N
MW799.67 g/mol
LogP8.47
Rot. Bonds6

About tris(2,6-dibromo-3-ethylphenyl)borane

tris(2,6-dibromo-3-ethylphenyl)borane (PubChem CID 87743673) has the molecular formula C24H21BBr6 and a molecular weight of 799.67 g/mol. Its IUPAC name is tris(2,6-dibromo-3-ethylphenyl)borane.

Molecular Properties

Compound Nametris(2,6-dibromo-3-ethylphenyl)borane
PubChem CID87743673
Molecular FormulaC24H21BBr6
Molecular Weight799.67 g/mol
Exact Mass793.68
IUPAC Nametris(2,6-dibromo-3-ethylphenyl)borane
SMILESCCc1ccc(Br)c(B(c2c(Br)ccc(CC)c2Br)c2c(Br)ccc(CC)c2Br)c1Br
InChIInChI=1S/C24H21BBr6/c1-4-13-7-10-16(26)19(22(13)29)25(20-17(27)11-8-14(5-2)23(20)30)21-18(28)12-9-15(6-3)24(21)31/h7-12H,4-6H2,1-3H3
InChIKeySXWXRBBAHXLDBK-UHFFFAOYSA-N
XLogP8.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.67
LogP ≤ 58.47
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(2,6-dibromo-3-ethylphenyl)borane?
The IUPAC name of tris(2,6-dibromo-3-ethylphenyl)borane (CID 87743673) is tris(2,6-dibromo-3-ethylphenyl)borane.
What is the SMILES notation for tris(2,6-dibromo-3-ethylphenyl)borane?
The canonical SMILES for tris(2,6-dibromo-3-ethylphenyl)borane is CCc1ccc(Br)c(B(c2c(Br)ccc(CC)c2Br)c2c(Br)ccc(CC)c2Br)c1Br.
What is the InChIKey of tris(2,6-dibromo-3-ethylphenyl)borane?
The InChIKey is SXWXRBBAHXLDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BBr6/c1-4-13-7-10-16(26)19(22(13)29)25(20-17(27)11-8-14(5-2)23(20)30)21-18(28)12-9-15(6-3)24(21)31/h7-12H,4-6H2,1-3H3.
What are the key properties of tris(2,6-dibromo-3-ethylphenyl)borane?
tris(2,6-dibromo-3-ethylphenyl)borane has a molecular weight of 799.67 g/mol, XLogP of 8.47, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,6-dibromo-3-ethylphenyl)borane is sourced from PubChem (CID 87743673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).