1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene

C16H9Br — CID 59747509

IUPAC1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene
SMILESC#Cc1ccc(C#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H9Br/c1-2-13-3-5-14(6-4-13)7-8-15-9-11-16(17)12-10-15/h1,3-6,9-12H
InChIKeyLTEZPBHKAUXYFC-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.83
Rot. Bonds

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

1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene (PubChem CID 59747509) has the molecular formula C16H9Br and a molecular weight of 281.15 g/mol. Its IUPAC name is 1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene
PubChem CID59747509
Molecular FormulaC16H9Br
Molecular Weight281.15 g/mol
Exact Mass279.99
IUPAC Name1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene
SMILESC#Cc1ccc(C#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H9Br/c1-2-13-3-5-14(6-4-13)7-8-15-9-11-16(17)12-10-15/h1,3-6,9-12H
InChIKeyLTEZPBHKAUXYFC-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.83
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-bromo-4-iodobenzene;1-bromo-4-(2-phenylethynyl)benzene;carbanide;ethynylbenzene
CID 159508777
bis[4-[2-(4-bromophenyl)ethynyl]phenyl]diazene
CID 141228523
1-bromo-4-iodobenzene;1-bromo-4-[2-(4-methylphenyl)ethynyl]benzene;1-ethynyl-4-methylbenzene;1-methyl-4-[4-[2-(4-methylphenyl)ethyl]phenyl]benzene;1-methyl-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 158591615
CID 164681430
CID 164681430
azane;1,4-dibromobenzene
CID 175259215
tetrakis(1,4-bis(2-phenylethynyl)benzene);bromobenzene;1-ethynyl-4-(2-phenylethynyl)benzene;tris(1,3,5,7-tetramethyladamantane);1,3,5-trimethyl-7-phenyladamantane
CID 159002341
1-ethynyl-4-(4-ethynylphenyl)benzene
CID 139087486
1-bromo-4-methoxybenzene;ethynylbenzene
CID 158646754
1-bromo-4-(3-prop-2-ynoxyprop-1-ynyl)benzene
CID 87702091
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
[4-[2-(4-ethynylphenyl)ethynyl]phenyl]-triphenylboranuide
CID 122370286
(1R)-1-(4-bromophenyl)ethane-1,2-diol;(1R)-1-(4-ethynylphenyl)ethane-1,2-diol;(1R)-1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethane-1,2-diol
CID 159320121

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene?
The IUPAC name of 1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene (CID 59747509) is 1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene?
The canonical SMILES for 1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene is C#Cc1ccc(C#Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene?
The InChIKey is LTEZPBHKAUXYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Br/c1-2-13-3-5-14(6-4-13)7-8-15-9-11-16(17)12-10-15/h1,3-6,9-12H.
What are the key properties of 1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene?
1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene has a molecular weight of 281.15 g/mol, XLogP of 3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(4-ethynylphenyl)ethynyl]benzene is sourced from PubChem (CID 59747509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).