4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene

C29H27F — CID 100957948

IUPAC4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
SMILESCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(F)cc3)cc2C)cc1
InChIInChI=1S/C29H27F/c1-3-4-5-6-7-24-8-10-25(11-9-24)14-18-28-19-15-27(22-23(28)2)13-12-26-16-20-29(30)21-17-26/h8-11,15-17,19-22H,3-7H2,1-2H3
InChIKeyFZXFSFXQEXIWDS-UHFFFAOYSA-N
MW394.53 g/mol
LogP7.06
Rot. Bonds5

About 4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene

4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene (PubChem CID 100957948) has the molecular formula C29H27F and a molecular weight of 394.53 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
PubChem CID100957948
Molecular FormulaC29H27F
Molecular Weight394.53 g/mol
Exact Mass394.21
IUPAC Name4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
SMILESCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(F)cc3)cc2C)cc1
InChIInChI=1S/C29H27F/c1-3-4-5-6-7-24-8-10-25(11-9-24)14-18-28-19-15-27(22-23(28)2)13-12-26-16-20-29(30)21-17-26/h8-11,15-17,19-22H,3-7H2,1-2H3
InChIKeyFZXFSFXQEXIWDS-UHFFFAOYSA-N
XLogP7.06
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 57.06
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

4-[2-(4-fluorophenyl)ethynyl]-2-methyl-1-[2-(4-pentylphenyl)ethynyl]benzene
CID 100957955
1-[2-(4-hexylphenyl)ethynyl]-2-methyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 100957951
4-[2-(4-ethylphenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene
CID 100957953
1-[2-(4-decylphenyl)ethynyl]-2,4-difluorobenzene
CID 139909517
1-[2-(4-butylphenyl)ethynyl]-2-methyl-4-[2-(4-methylphenyl)ethynyl]benzene
CID 100957938
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
1,3-difluoro-2-isothiocyanato-5-[2-[2-methyl-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 102582576
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
2-fluoro-4-methyl-1-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112514
1,4-bis[2-(4-butylphenyl)ethynyl]-2,5-dimethylbenzene
CID 123495791
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene?
The IUPAC name of 4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene (CID 100957948) is 4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene is CCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(F)cc3)cc2C)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene?
The InChIKey is FZXFSFXQEXIWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F/c1-3-4-5-6-7-24-8-10-25(11-9-24)14-18-28-19-15-27(22-23(28)2)13-12-26-16-20-29(30)21-17-26/h8-11,15-17,19-22H,3-7H2,1-2H3.
What are the key properties of 4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene?
4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene has a molecular weight of 394.53 g/mol, XLogP of 7.06, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethynyl]-1-[2-(4-hexylphenyl)ethynyl]-2-methylbenzene is sourced from PubChem (CID 100957948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).