1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene

C21H20 — CID 86053598

IUPAC1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
SMILESC#Cc1ccc(C#Cc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C21H20/c1-3-5-6-7-19-12-14-21(15-13-19)17-16-20-10-8-18(4-2)9-11-20/h2,8-15H,3,5-7H2,1H3
InChIKeyGELAEWRCJVRFHJ-UHFFFAOYSA-N
MW272.39 g/mol
LogP4.80
Rot. Bonds4

About 1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene

1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene (PubChem CID 86053598) has the molecular formula C21H20 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
PubChem CID86053598
Molecular FormulaC21H20
Molecular Weight272.39 g/mol
Exact Mass272.16
IUPAC Name1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
SMILESC#Cc1ccc(C#Cc2ccc(CCCCC)cc2)cc1
InChIInChI=1S/C21H20/c1-3-5-6-7-19-12-14-21(15-13-19)17-16-20-10-8-18(4-2)9-11-20/h2,8-15H,3,5-7H2,1H3
InChIKeyGELAEWRCJVRFHJ-UHFFFAOYSA-N
XLogP4.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.80
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-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-butyl-4-ethynylbenzene;ethane
CID 144704471
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
CID 150614659
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
1-heptyl-4-[(E)-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]benzene
CID 19425004
1-(2-bromoethynyl)-4-pentylbenzene
CID 14716422

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene?
The IUPAC name of 1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene (CID 86053598) is 1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene.
What is the SMILES notation for 1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene?
The canonical SMILES for 1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene is C#Cc1ccc(C#Cc2ccc(CCCCC)cc2)cc1.
What is the InChIKey of 1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene?
The InChIKey is GELAEWRCJVRFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20/c1-3-5-6-7-19-12-14-21(15-13-19)17-16-20-10-8-18(4-2)9-11-20/h2,8-15H,3,5-7H2,1H3.
What are the key properties of 1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene?
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene has a molecular weight of 272.39 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene is sourced from PubChem (CID 86053598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).