1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene

C22H13Br — CID 141055556

IUPAC1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
SMILESBrc1ccccc1C#Cc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C22H13Br/c23-22-9-5-4-8-21(22)17-16-20-14-12-19(13-15-20)11-10-18-6-2-1-3-7-18/h1-9,12-15H
InChIKeyAASDWPWBDJYIAF-UHFFFAOYSA-N
MW357.25 g/mol
LogP5.25
Rot. Bonds

About 1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene

1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene (PubChem CID 141055556) has the molecular formula C22H13Br and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
PubChem CID141055556
Molecular FormulaC22H13Br
Molecular Weight357.25 g/mol
Exact Mass356.02
IUPAC Name1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene
SMILESBrc1ccccc1C#Cc1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C22H13Br/c23-22-9-5-4-8-21(22)17-16-20-14-12-19(13-15-20)11-10-18-6-2-1-3-7-18/h1-9,12-15H
InChIKeyAASDWPWBDJYIAF-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.25
LogP ≤ 55.25
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

4-[2-(2-bromophenyl)ethynyl]pyridine
CID 131366975
1-bromo-2-(2-bromoethynyl)benzene
CID 11470945
1-bromo-2-[2-[4-(2-methylpropoxy)phenyl]ethynyl]benzene
CID 139474548
2-((1,2-13C2)cyclohexatrienyl)ethynyl(1,2-13C2)cyclohexatriene
CID 150731469
2-phenylethynylbenzene;dihydrochloride
CID 174927104
2-phenylethynylbenzene;hydrofluoride
CID 158259923
1-(2-phenylethynyl)-2-[2-[2-[2-[2-(2-phenylethynyl)phenyl]phenyl]ethynyl]phenyl]benzene
CID 134956691
1,4-bis[4-(2-phenylethynyl)phenyl]benzene
CID 3111099
1-bromo-2-[2-(trifluoromethylsulfanyl)ethynyl]benzene
CID 125480481
1-bromo-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]benzene
CID 134856617
1-bromo-2-(3-bromoprop-1-ynyl)benzene
CID 19973052
5-[2-(2-bromophenyl)ethynyl]-2-(3-phenylphenyl)pyridine
CID 150105994

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene?
The IUPAC name of 1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene (CID 141055556) is 1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene is Brc1ccccc1C#Cc1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene?
The InChIKey is AASDWPWBDJYIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Br/c23-22-9-5-4-8-21(22)17-16-20-14-12-19(13-15-20)11-10-18-6-2-1-3-7-18/h1-9,12-15H.
What are the key properties of 1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene?
1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene has a molecular weight of 357.25 g/mol, XLogP of 5.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-[4-(2-phenylethynyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 141055556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).