1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid

C26H24BBr3O2 — CID 159242843

IUPAC1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid
SMILESCc1cc(Br)cc(-c2ccccc2)c1.Cc1cc(Br)cc(Br)c1.OB(O)c1ccccc1
InChIInChI=1S/C13H11Br.C7H6Br2.C6H7BO2/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11;1-5-2-6(8)4-7(9)3-5;8-7(9)6-4-2-1-3-5-6/h2-9H,1H3;2-4H,1H3;1-5,8-9H
InChIKeyKUHQMLBMCKYKAD-UHFFFAOYSA-N
MW619.00 g/mol
LogP7.31
Rot. Bonds2

About 1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid

1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid (PubChem CID 159242843) has the molecular formula C26H24BBr3O2 and a molecular weight of 619.00 g/mol. Its IUPAC name is 1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid.

Molecular Properties

Compound Name1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid
PubChem CID159242843
Molecular FormulaC26H24BBr3O2
Molecular Weight619.00 g/mol
Exact Mass615.94
IUPAC Name1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid
SMILESCc1cc(Br)cc(-c2ccccc2)c1.Cc1cc(Br)cc(Br)c1.OB(O)c1ccccc1
InChIInChI=1S/C13H11Br.C7H6Br2.C6H7BO2/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11;1-5-2-6(8)4-7(9)3-5;8-7(9)6-4-2-1-3-5-6/h2-9H,1H3;2-4H,1H3;1-5,8-9H
InChIKeyKUHQMLBMCKYKAD-UHFFFAOYSA-N
XLogP7.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.00
LogP ≤ 57.31
H-Bond Donors ≤ 52
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 1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid?
The IUPAC name of 1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid (CID 159242843) is 1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid.
What is the SMILES notation for 1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid?
The canonical SMILES for 1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid is Cc1cc(Br)cc(-c2ccccc2)c1.Cc1cc(Br)cc(Br)c1.OB(O)c1ccccc1.
What is the InChIKey of 1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid?
The InChIKey is KUHQMLBMCKYKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br.C7H6Br2.C6H7BO2/c1-10-7-12(9-13(14)8-10)11-5-3-2-4-6-11;1-5-2-6(8)4-7(9)3-5;8-7(9)6-4-2-1-3-5-6/h2-9H,1H3;2-4H,1H3;1-5,8-9H.
What are the key properties of 1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid?
1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid has a molecular weight of 619.00 g/mol, XLogP of 7.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methyl-5-phenylbenzene;1,3-dibromo-5-methylbenzene;phenylboronic acid is sourced from PubChem (CID 159242843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).