1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene

C29H28 — CID 18940037

IUPAC1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene
SMILESCCCC#CCc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C29H28/c1-3-5-6-7-9-25-10-12-26(13-11-25)14-15-27-18-22-29(23-19-27)28-20-16-24(8-4-2)17-21-28/h10-13,16-23H,3-5,8-9H2,1-2H3
InChIKeyGKJOMXATTLJMID-UHFFFAOYSA-N
MW376.54 g/mol
LogP7.05
Rot. Bonds5

About 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene

1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene (PubChem CID 18940037) has the molecular formula C29H28 and a molecular weight of 376.54 g/mol. Its IUPAC name is 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene.

Molecular Properties

Compound Name1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene
PubChem CID18940037
Molecular FormulaC29H28
Molecular Weight376.54 g/mol
Exact Mass376.22
IUPAC Name1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene
SMILESCCCC#CCc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)cc2)cc1
InChIInChI=1S/C29H28/c1-3-5-6-7-9-25-10-12-26(13-11-25)14-15-27-18-22-29(23-19-27)28-20-16-24(8-4-2)17-21-28/h10-13,16-23H,3-5,8-9H2,1-2H3
InChIKeyGKJOMXATTLJMID-UHFFFAOYSA-N
XLogP7.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 57.05
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-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-methylphenyl)benzene
CID 18940042
1-hept-2-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 18940096
1-methyl-4-[2-[4-[2-(4-propylphenyl)ethyl]phenyl]ethynyl]benzene
CID 139767054
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222
1-propyl-4-[4-(4-propylphenyl)buta-1,3-diynyl]benzene
CID 14573547
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-chloro-4-hex-2-ynylbenzene
CID 68556469
1-(4-ethylcyclohexyl)-4-[2-(4-hex-2-ynylphenyl)ethynyl]benzene
CID 18940039
1-methyl-4-[4-[2-(4-oct-5-ynylphenyl)ethynyl]phenyl]benzene
CID 22373164
2,3-difluoro-1-(4-hept-1-ynylphenyl)-4-(4-propylphenyl)benzene
CID 19013835
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897
1,2,4,5-tetrafluoro-3-[4-[2-(4-methylphenyl)ethynyl]phenyl]-6-(4-propylphenyl)benzene
CID 139618170

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene?
The IUPAC name of 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene (CID 18940037) is 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene.
What is the SMILES notation for 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene?
The canonical SMILES for 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene is CCCC#CCc1ccc(C#Cc2ccc(-c3ccc(CCC)cc3)cc2)cc1.
What is the InChIKey of 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene?
The InChIKey is GKJOMXATTLJMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28/c1-3-5-6-7-9-25-10-12-26(13-11-25)14-15-27-18-22-29(23-19-27)28-20-16-24(8-4-2)17-21-28/h10-13,16-23H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene?
1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene has a molecular weight of 376.54 g/mol, XLogP of 7.05, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hex-2-ynylphenyl)ethynyl]-4-(4-propylphenyl)benzene is sourced from PubChem (CID 18940037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).