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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Related Compounds

(2-(3-Bromophenyl)ethene-1,1,2-triyl)tribenzene
CID 122366640
3,3'',5,5''-Tetrabromo-5'-(3,5-dibromophenyl)-1,1':3',1''-terphenyl
CID 591077
1,1':3',1''-Terphenyl, 3,3''-dibromo-
CID 12088545
4,4''-Dibromo-5'-phenyl-1,1':3',1''-terphenyl
CID 14022735
Tris(4-bromo-2,6-dimethylphenyl)borane
CID 46896100
2,8-Dibromo-5-(2,4,6-tri-tert-butylphenyl)dibenzo[b,f]borepin
CID 53231305
1-Bromo-3-[3-[3-(3-bromophenyl)phenyl]phenyl]benzene
CID 90084666
CID 139077999
CID 139077999
1-[3-[3,5-Bis(trifluoromethyl)phenyl]phenyl]-3-[2-methyl-4-(trifluoromethyl)phenyl]-5-[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene
CID 158031093
1-[3-[3,5-Bis[3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene;[3-methyl-5-(trifluoromethyl)phenyl]boronic acid;1,3,5-tris(3-bromophenyl)benzene
CID 158344013
1,3-Bis[3,5-bis(trifluoromethyl)phenyl]-5-(3,5-dibromophenyl)benzene
CID 163697559
1-Bromo-2,4-difluoro-3-(trifluoromethyl)benzene;1,3-difluoro-4-[4-(4-propylcyclohexen-1-yl)phenyl]-2-(trifluoromethyl)benzene;[4-(4-propylcyclohexen-1-yl)phenyl]boronic acid
CID 168411587

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).