1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene

C22H8Br2Cl4 — CID 138980256

IUPAC1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene
SMILESClc1cccc(Cl)c1C#Cc1cc(Br)c(C#Cc2c(Cl)cccc2Cl)cc1Br
InChIInChI=1S/C22H8Br2Cl4/c23-17-12-14(8-10-16-21(27)5-2-6-22(16)28)18(24)11-13(17)7-9-15-19(25)3-1-4-20(15)26/h1-6,11-12H
InChIKeyPMCFYQXHDRWQIM-UHFFFAOYSA-N
MW573.93 g/mol
LogP8.62
Rot. Bonds

About 1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene

1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene (PubChem CID 138980256) has the molecular formula C22H8Br2Cl4 and a molecular weight of 573.93 g/mol. Its IUPAC name is 1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene
PubChem CID138980256
Molecular FormulaC22H8Br2Cl4
Molecular Weight573.93 g/mol
Exact Mass569.77
IUPAC Name1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene
SMILESClc1cccc(Cl)c1C#Cc1cc(Br)c(C#Cc2c(Cl)cccc2Cl)cc1Br
InChIInChI=1S/C22H8Br2Cl4/c23-17-12-14(8-10-16-21(27)5-2-6-22(16)28)18(24)11-13(17)7-9-15-19(25)3-1-4-20(15)26/h1-6,11-12H
InChIKeyPMCFYQXHDRWQIM-UHFFFAOYSA-N
XLogP8.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.93
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,4-dibromo-2,5-bis[(Z)-2-(2-bromo-5-chlorophenyl)ethenyl]benzene
CID 89425177
1-bromo-2-[(Z)-2-[2-bromo-4-[(Z)-2-(2-bromo-5-chlorophenyl)ethenyl]phenyl]ethenyl]-4-chlorobenzene
CID 134943215
1,4-Dibromo-2-(4-methylphenyl)benzene;1,4-dichloro-2-hexylbenzene
CID 23179871
1,2-Dibromo-3-ethenylbenzene;1,3-dichloro-2-ethenyl-5-methylbenzene
CID 69762719
1,4-dibromo-2,5-bis[(E)-2-(2-bromo-5-chlorophenyl)ethenyl]benzene
CID 87407313
1,4-dibromo-2,5-bis[(Z)-2-(2-bromo-4-chlorophenyl)ethenyl]benzene
CID 89425178
1,4-Dibromo-2,5-bis(4-chlorophenyl)benzene
CID 89535378
1,4-Dibromo-2,5-bis(3-chlorophenyl)benzene
CID 89535379
1,4-Dibromo-2,5-bis[2-(2-bromo-4-chlorophenyl)ethenyl]benzene
CID 123712210
1,4-Dibromo-2,5-bis[2-(2-bromo-5-chlorophenyl)ethenyl]benzene
CID 124034061
1-Bromo-2-ethenylbenzene;1,3-dichloro-2-ethenylbenzene
CID 160590050
1-(2-Bromo-4-phenylphenyl)-2,4-dichlorobenzene
CID 168084338

Frequently Asked Questions

What is the IUPAC name of 1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene?
The IUPAC name of 1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene (CID 138980256) is 1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene.
What is the SMILES notation for 1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene?
The canonical SMILES for 1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene is Clc1cccc(Cl)c1C#Cc1cc(Br)c(C#Cc2c(Cl)cccc2Cl)cc1Br.
What is the InChIKey of 1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene?
The InChIKey is PMCFYQXHDRWQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8Br2Cl4/c23-17-12-14(8-10-16-21(27)5-2-6-22(16)28)18(24)11-13(17)7-9-15-19(25)3-1-4-20(15)26/h1-6,11-12H.
What are the key properties of 1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene?
1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene has a molecular weight of 573.93 g/mol, XLogP of 8.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibromo-2,5-bis[2-(2,6-dichlorophenyl)ethynyl]benzene is sourced from PubChem (CID 138980256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).