1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid

C48H32BBr2IO2S2 — CID 160517379

IUPAC1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid
SMILESBrc1cccc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1.Brc1cccc(I)c1.OB(O)c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C24H15BrS.C18H13BO2S.C6H4BrI/c25-19-6-3-5-18(15-19)16-11-13-17(14-12-16)20-8-4-9-22-21-7-1-2-10-23(21)26-24(20)22;20-19(21)13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)22-18(14)16;7-5-2-1-3-6(8)4-5/h1-15H;1-11,20-21H;1-4H
InChIKeyQTVFDRVIKQXFAA-UHFFFAOYSA-N
MW1002.44 g/mol
LogP14.61
Rot. Bonds4

About 1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid

1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid (PubChem CID 160517379) has the molecular formula C48H32BBr2IO2S2 and a molecular weight of 1002.44 g/mol. Its IUPAC name is 1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid.

Molecular Properties

Compound Name1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid
PubChem CID160517379
Molecular FormulaC48H32BBr2IO2S2
Molecular Weight1002.44 g/mol
Exact Mass999.93
IUPAC Name1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid
SMILESBrc1cccc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1.Brc1cccc(I)c1.OB(O)c1ccc(-c2cccc3c2sc2ccccc23)cc1
InChIInChI=1S/C24H15BrS.C18H13BO2S.C6H4BrI/c25-19-6-3-5-18(15-19)16-11-13-17(14-12-16)20-8-4-9-22-21-7-1-2-10-23(21)26-24(20)22;20-19(21)13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)22-18(14)16;7-5-2-1-3-6(8)4-5/h1-15H;1-11,20-21H;1-4H
InChIKeyQTVFDRVIKQXFAA-UHFFFAOYSA-N
XLogP14.61
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001002.44
LogP ≤ 514.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-dibenzothiophen-4-ylphenyl)phenyl]dibenzothiophene
CID 118439378
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-(3-bromo-5-phenylphenyl)dibenzothiophene
CID 142380549
4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 161071042
2-(4-bromophenyl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazine;(4-dibenzothiophen-4-ylphenyl)boronic acid;2-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 167643474
CID 160539754
CID 160539754
9-(3-bromophenyl)-9-phenylfluorene;(3-dibenzothiophen-4-ylphenyl)boronic acid;4-[3-[3-(9-phenylfluoren-9-yl)phenyl]phenyl]dibenzothiophene
CID 159187412
10-bromophenanthro[9,10-b]pyrazine;[3-(3-dibenzothiophen-4-ylphenyl)phenyl]boronic acid;10-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenanthro[9,10-b]pyrazine
CID 157129873
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
4,6-bis(4-dibenzothiophen-4-ylphenyl)dibenzothiophene
CID 118439385
(8-dibenzothiophen-4-yldibenzofuran-2-yl)boronic acid
CID 141395434
4-[4-(4-bromophenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine;dibenzothiophen-4-ylboronic acid;4-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 162223563

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid?
The IUPAC name of 1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid (CID 160517379) is 1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid.
What is the SMILES notation for 1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid?
The canonical SMILES for 1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid is Brc1cccc(-c2ccc(-c3cccc4c3sc3ccccc34)cc2)c1.Brc1cccc(I)c1.OB(O)c1ccc(-c2cccc3c2sc2ccccc23)cc1.
What is the InChIKey of 1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid?
The InChIKey is QTVFDRVIKQXFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrS.C18H13BO2S.C6H4BrI/c25-19-6-3-5-18(15-19)16-11-13-17(14-12-16)20-8-4-9-22-21-7-1-2-10-23(21)26-24(20)22;20-19(21)13-10-8-12(9-11-13)14-5-3-6-16-15-4-1-2-7-17(15)22-18(14)16;7-5-2-1-3-6(8)4-5/h1-15H;1-11,20-21H;1-4H.
What are the key properties of 1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid?
1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid has a molecular weight of 1002.44 g/mol, XLogP of 14.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-iodobenzene;4-[4-(3-bromophenyl)phenyl]dibenzothiophene;(4-dibenzothiophen-4-ylphenyl)boronic acid is sourced from PubChem (CID 160517379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).