1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid

C24H18BBr3O2 — CID 159137046

IUPAC1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid
SMILESBrc1ccc(-c2ccc(Br)cc2)cc1.OB(O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C12H10BBrO2.C12H8Br2/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,15-16H;1-8H
InChIKeyKHPWENXRERQFOD-UHFFFAOYSA-N
MW588.93 g/mol
LogP6.67
Rot. Bonds3

About 1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid

1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid (PubChem CID 159137046) has the molecular formula C24H18BBr3O2 and a molecular weight of 588.93 g/mol. Its IUPAC name is 1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid.

Molecular Properties

Compound Name1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid
PubChem CID159137046
Molecular FormulaC24H18BBr3O2
Molecular Weight588.93 g/mol
Exact Mass585.89
IUPAC Name1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid
SMILESBrc1ccc(-c2ccc(Br)cc2)cc1.OB(O)c1ccc(-c2ccc(Br)cc2)cc1
InChIInChI=1S/C12H10BBrO2.C12H8Br2/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,15-16H;1-8H
InChIKeyKHPWENXRERQFOD-UHFFFAOYSA-N
XLogP6.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.93
LogP ≤ 56.67
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

1-bromo-4-methylbenzene;(4-methylphenyl)boronic acid
CID 158098568
CID 158374433
CID 158374433
1-bromo-4-[4-[4-(4-bromophenyl)phenyl]phenyl]benzene
CID 59775505
3-(4-bromophenyl)pyridine;deuterium monohydride;methane;(4-pyridin-3-ylphenyl)boronic acid
CID 161239163
1-bromo-4-(trifluoromethyl)benzene;[4-(trifluoromethyl)phenyl]boronic acid
CID 159303524
4-bromo-N-phenylaniline;[4-(N-phenylanilino)phenyl]boronic acid;N-phenyl-4-[4-(N-phenylanilino)phenyl]aniline
CID 159554191
tetrakis(1-bromo-4-(4-bromophenyl)benzene) disulfide
CID 173034951
3-(4-bromophenyl)-9H-carbazole;[4-(9H-carbazol-3-yl)phenyl]boronic acid;molecular hydrogen
CID 161107448
[4-[3-(4-boronophenyl)quinoxalin-2-yl]phenyl]boronic acid;4-bromo-N,N-diphenylaniline;N,N-diphenyl-4-[4-[3-[4-[4-(N-phenylanilino)phenyl]phenyl]quinoxalin-2-yl]phenyl]aniline
CID 160768690
N-(4-bromophenyl)-N,4-diphenylaniline;oxolane;[4-(N-(4-phenylphenyl)anilino)phenyl]boronic acid
CID 158399925
9-(4-bromophenyl)carbazole;N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]boronic acid
CID 161144938
1-bromo-4-(4-bromophenyl)sulfonylbenzene;9-[4-[4-(4-bromophenyl)sulfonylphenyl]phenyl]carbazole;(4-carbazol-9-ylphenyl)boronic acid
CID 158167009

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid?
The IUPAC name of 1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid (CID 159137046) is 1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid.
What is the SMILES notation for 1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid?
The canonical SMILES for 1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid is Brc1ccc(-c2ccc(Br)cc2)cc1.OB(O)c1ccc(-c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid?
The InChIKey is KHPWENXRERQFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BBrO2.C12H8Br2/c14-12-7-3-10(4-8-12)9-1-5-11(6-2-9)13(15)16;13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,15-16H;1-8H.
What are the key properties of 1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid?
1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid has a molecular weight of 588.93 g/mol, XLogP of 6.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(4-bromophenyl)benzene;[4-(4-bromophenyl)phenyl]boronic acid is sourced from PubChem (CID 159137046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).