1,2-bis[2-(2-bromophenyl)ethynyl]benzene

C22H12Br2 — CID 86090484

IUPAC1,2-bis[2-(2-bromophenyl)ethynyl]benzene
SMILESBrc1ccccc1C#Cc1ccccc1C#Cc1ccccc1Br
InChIInChI=1S/C22H12Br2/c23-21-11-5-3-9-19(21)15-13-17-7-1-2-8-18(17)14-16-20-10-4-6-12-22(20)24/h1-12H
InChIKeyFELUZISYBKWAAL-UHFFFAOYSA-N
MW436.15 g/mol
LogP6.01
Rot. Bonds

About 1,2-bis[2-(2-bromophenyl)ethynyl]benzene

1,2-bis[2-(2-bromophenyl)ethynyl]benzene (PubChem CID 86090484) has the molecular formula C22H12Br2 and a molecular weight of 436.15 g/mol. Its IUPAC name is 1,2-bis[2-(2-bromophenyl)ethynyl]benzene.

Molecular Properties

Compound Name1,2-bis[2-(2-bromophenyl)ethynyl]benzene
PubChem CID86090484
Molecular FormulaC22H12Br2
Molecular Weight436.15 g/mol
Exact Mass433.93
IUPAC Name1,2-bis[2-(2-bromophenyl)ethynyl]benzene
SMILESBrc1ccccc1C#Cc1ccccc1C#Cc1ccccc1Br
InChIInChI=1S/C22H12Br2/c23-21-11-5-3-9-19(21)15-13-17-7-1-2-8-18(17)14-16-20-10-4-6-12-22(20)24/h1-12H
InChIKeyFELUZISYBKWAAL-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.15
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,2-bis[2-(2-bromophenyl)ethynyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2'-Dibromobiphenyl
CID 83060
2-Bromobiphenyl
CID 16329
2,6-Dibromobiphenyl
CID 181210
2,4'-Dibromobiphenyl
CID 154303
2,3'-Dibromobiphenyl
CID 154302
1,8-Dibromonaphthalene
CID 625356
1,5-Dibromonaphthalene
CID 637960
4,4''-Dibromo-p-terphenyl
CID 12455998
1,4-Bis(4-bromophenyl)-1,3-butadiyne
CID 632304
1-Bromo-2-[2-(2-bromophenyl)ethyl]benzene
CID 97652
2-Bromo-1,1':4',1''-terphenyl
CID 4342976
2-Bromo-1,1':2',1''-terphenyl
CID 297673

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[2-(2-bromophenyl)ethynyl]benzene?
The IUPAC name of 1,2-bis[2-(2-bromophenyl)ethynyl]benzene (CID 86090484) is 1,2-bis[2-(2-bromophenyl)ethynyl]benzene.
What is the SMILES notation for 1,2-bis[2-(2-bromophenyl)ethynyl]benzene?
The canonical SMILES for 1,2-bis[2-(2-bromophenyl)ethynyl]benzene is Brc1ccccc1C#Cc1ccccc1C#Cc1ccccc1Br.
What is the InChIKey of 1,2-bis[2-(2-bromophenyl)ethynyl]benzene?
The InChIKey is FELUZISYBKWAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br2/c23-21-11-5-3-9-19(21)15-13-17-7-1-2-8-18(17)14-16-20-10-4-6-12-22(20)24/h1-12H.
What are the key properties of 1,2-bis[2-(2-bromophenyl)ethynyl]benzene?
1,2-bis[2-(2-bromophenyl)ethynyl]benzene has a molecular weight of 436.15 g/mol, XLogP of 6.01, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[2-(2-bromophenyl)ethynyl]benzene is sourced from PubChem (CID 86090484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).