1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane

C49H36BBrCl2O2S2 — CID 162026828

IUPAC1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane
SMILESC.Clc1cc(-c2ccccc2)cc(-c2cccc3c2sc2ccccc23)c1.Clc1cc(Br)cc(-c2ccccc2)c1.OB(O)c1cccc2c1sc1ccccc12
InChIInChI=1S/C24H15ClS.C12H9BO2S.C12H8BrCl.CH4/c25-19-14-17(16-7-2-1-3-8-16)13-18(15-19)20-10-6-11-22-21-9-4-5-12-23(21)26-24(20)22;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9;/h1-15H;1-7,14-15H;1-8H;1H4
InChIKeyYVMLVEDZCLQOBE-UHFFFAOYSA-N
MW882.58 g/mol
LogP15.18
Rot. Bonds4

About 1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane

1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane (PubChem CID 162026828) has the molecular formula C49H36BBrCl2O2S2 and a molecular weight of 882.58 g/mol. Its IUPAC name is 1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane.

Molecular Properties

Compound Name1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane
PubChem CID162026828
Molecular FormulaC49H36BBrCl2O2S2
Molecular Weight882.58 g/mol
Exact Mass880.08
IUPAC Name1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane
SMILESC.Clc1cc(-c2ccccc2)cc(-c2cccc3c2sc2ccccc23)c1.Clc1cc(Br)cc(-c2ccccc2)c1.OB(O)c1cccc2c1sc1ccccc12
InChIInChI=1S/C24H15ClS.C12H9BO2S.C12H8BrCl.CH4/c25-19-14-17(16-7-2-1-3-8-16)13-18(15-19)20-10-6-11-22-21-9-4-5-12-23(21)26-24(20)22;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9;/h1-15H;1-7,14-15H;1-8H;1H4
InChIKeyYVMLVEDZCLQOBE-UHFFFAOYSA-N
XLogP15.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.58
LogP ≤ 515.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-5-phenylphenyl)dibenzothiophene
CID 142380549
4-(3-methyl-5-phenylphenyl)dibenzothiophene
CID 129266975
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-(3-chlorophenyl)dibenzothiophene
CID 118232411
4-[3,5-di(dibenzothiophen-4-yl)phenyl]dibenzothiophene;ethane
CID 144600989
4-[4-(3,5-diphenylphenyl)naphthalen-1-yl]dibenzothiophene
CID 59133620
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
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
1-bromo-2-iodobenzene;4-(2-bromophenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane
CID 157431022
1-(3-chloro-5-phenylphenyl)dibenzothiophene
CID 175911263
4-[4-(4-phenylphenyl)phenyl]dibenzothiophene
CID 118398729
4-(3-bromophenyl)dibenzothiophene;(10-naphthalen-2-ylanthracen-9-yl)boronic acid;4-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzothiophene
CID 161071042

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane?
The IUPAC name of 1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane (CID 162026828) is 1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane.
What is the SMILES notation for 1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane?
The canonical SMILES for 1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane is C.Clc1cc(-c2ccccc2)cc(-c2cccc3c2sc2ccccc23)c1.Clc1cc(Br)cc(-c2ccccc2)c1.OB(O)c1cccc2c1sc1ccccc12.
What is the InChIKey of 1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane?
The InChIKey is YVMLVEDZCLQOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClS.C12H9BO2S.C12H8BrCl.CH4/c25-19-14-17(16-7-2-1-3-8-16)13-18(15-19)20-10-6-11-22-21-9-4-5-12-23(21)26-24(20)22;14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10;13-11-6-10(7-12(14)8-11)9-4-2-1-3-5-9;/h1-15H;1-7,14-15H;1-8H;1H4.
What are the key properties of 1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane?
1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane has a molecular weight of 882.58 g/mol, XLogP of 15.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-5-phenylbenzene;4-(3-chloro-5-phenylphenyl)dibenzothiophene;dibenzothiophen-4-ylboronic acid;methane is sourced from PubChem (CID 162026828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).