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

C23H27Br — CID 71382203

IUPAC1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
SMILESCCCCCCCCCc1ccc(C#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H27Br/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)14-15-22-16-18-23(24)19-17-22/h10-13,16-19H,2-9H2,1H3
InChIKeyLOJNAEJEPQLMJK-UHFFFAOYSA-N
MW383.37 g/mol
LogP7.14
Rot. Bonds8

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

1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene (PubChem CID 71382203) has the molecular formula C23H27Br and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
PubChem CID71382203
Molecular FormulaC23H27Br
Molecular Weight383.37 g/mol
Exact Mass382.13
IUPAC Name1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
SMILESCCCCCCCCCc1ccc(C#Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H27Br/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)14-15-22-16-18-23(24)19-17-22/h10-13,16-19H,2-9H2,1H3
InChIKeyLOJNAEJEPQLMJK-UHFFFAOYSA-N
XLogP7.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1-bromo-4-dodecylbenzene
CID 15120506
1-bromo-4-hexadecylbenzene
CID 598602
1-bromo-4-tetradecylbenzene
CID 71337489
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-(2-bromoethynyl)-4-pentylbenzene
CID 14716422
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene?
The IUPAC name of 1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene (CID 71382203) is 1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene?
The canonical SMILES for 1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene is CCCCCCCCCc1ccc(C#Cc2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene?
The InChIKey is LOJNAEJEPQLMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Br/c1-2-3-4-5-6-7-8-9-20-10-12-21(13-11-20)14-15-22-16-18-23(24)19-17-22/h10-13,16-19H,2-9H2,1H3.
What are the key properties of 1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene?
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene has a molecular weight of 383.37 g/mol, XLogP of 7.14, 8 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-nonylphenyl)ethynyl]benzene is sourced from PubChem (CID 71382203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).