1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane

C37H28BBr2IO2S2 — CID 157431022

IUPAC1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane
SMILESBrc1ccccc1-c1cccc2c1sc1ccccc12.Brc1ccccc1I.C.OB(O)c1cccc2c1sc1ccccc12
InChIInChI=1S/C18H11BrS.C12H9BO2S.C6H4BrI.CH4/c19-16-10-3-1-6-12(16)14-8-5-9-15-13-7-2-4-11-17(13)20-18(14)15;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;7-5-3-1-2-4-6(5)8;/h1-11H;1-7,14-15H;1-4H;1H4
InChIKeyBQNOTZXETYFWIQ-UHFFFAOYSA-N
MW866.29 g/mol
LogP11.91
Rot. Bonds2

About 1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane

1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane (PubChem CID 157431022) has the molecular formula C37H28BBr2IO2S2 and a molecular weight of 866.29 g/mol. Its IUPAC name is 1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane.

Molecular Properties

Compound Name1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane
PubChem CID157431022
Molecular FormulaC37H28BBr2IO2S2
Molecular Weight866.29 g/mol
Exact Mass863.90
IUPAC Name1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane
SMILESBrc1ccccc1-c1cccc2c1sc1ccccc12.Brc1ccccc1I.C.OB(O)c1cccc2c1sc1ccccc12
InChIInChI=1S/C18H11BrS.C12H9BO2S.C6H4BrI.CH4/c19-16-10-3-1-6-12(16)14-8-5-9-15-13-7-2-4-11-17(13)20-18(14)15;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;7-5-3-1-2-4-6(5)8;/h1-11H;1-7,14-15H;1-4H;1H4
InChIKeyBQNOTZXETYFWIQ-UHFFFAOYSA-N
XLogP11.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.29
LogP ≤ 511.91
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

1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane
CID 162026828
di(dibenzothiophen-4-yl)borinic acid
CID 73387203
4-[2-(2-bromophenyl)-4-chlorophenyl]dibenzothiophene
CID 139338091
(6-dibenzothiophen-4-ylpyren-1-yl)boronic acid
CID 59758410
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
4-(2-bromo-3-chlorophenyl)dibenzothiophene
CID 129023068
[2-(2-bromophenyl)phenyl]boronic acid
CID 130113640
4-(4-bromophenyl)-3,5-diphenyl-1,2,4-triazole;deuteride;dibenzothiophen-4-ylboronic acid;4-(4-dibenzothiophen-4-ylphenyl)-3,5-diphenyl-1,2,4-triazole
CID 158499338
2-dibenzothiophen-4-yl-4-iodo-6-methyl-1,3,5-triazine
CID 170186944
3-bromo-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole;dibenzothiophen-4-ylboronic acid;3-dibenzothiophen-4-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 160899446
3-(4-bromophenyl)-[1,2,4]triazolo[3,4-a]isoquinoline;dibenzothiophen-4-ylboronic acid;3-(4-dibenzothiophen-4-ylphenyl)-[1,2,4]triazolo[3,4-a]isoquinoline;methane
CID 162039158
2-dibenzothiophen-4-yl-4,6-dimethyl-1,3,5-triazine
CID 134472341

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane?
The IUPAC name of 1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane (CID 157431022) is 1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane.
What is the SMILES notation for 1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane?
The canonical SMILES for 1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane is Brc1ccccc1-c1cccc2c1sc1ccccc12.Brc1ccccc1I.C.OB(O)c1cccc2c1sc1ccccc12.
What is the InChIKey of 1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane?
The InChIKey is BQNOTZXETYFWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrS.C12H9BO2S.C6H4BrI.CH4/c19-16-10-3-1-6-12(16)14-8-5-9-15-13-7-2-4-11-17(13)20-18(14)15;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;7-5-3-1-2-4-6(5)8;/h1-11H;1-7,14-15H;1-4H;1H4.
What are the key properties of 1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane?
1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane has a molecular weight of 866.29 g/mol, XLogP of 11.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane is sourced from PubChem (CID 157431022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).