2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene

C33H35F — CID 22112264

IUPAC2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCCC)cc3)cc2)cc1F
InChIInChI=1S/C33H35F/c1-3-5-7-9-11-32-25-24-31(26-33(32)34)23-22-30-20-18-29(19-21-30)17-16-28-14-12-27(13-15-28)10-8-6-4-2/h12-15,18-21,24-26H,3-11H2,1-2H3
InChIKeyQGJZHZAGBBNOQH-UHFFFAOYSA-N
MW450.64 g/mol
LogP8.48
Rot. Bonds9

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

2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene (PubChem CID 22112264) has the molecular formula C33H35F and a molecular weight of 450.64 g/mol. Its IUPAC name is 2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
PubChem CID22112264
Molecular FormulaC33H35F
Molecular Weight450.64 g/mol
Exact Mass450.27
IUPAC Name2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCCC)cc3)cc2)cc1F
InChIInChI=1S/C33H35F/c1-3-5-7-9-11-32-25-24-31(26-33(32)34)23-22-30-20-18-29(19-21-30)17-16-28-14-12-27(13-15-28)10-8-6-4-2/h12-15,18-21,24-26H,3-11H2,1-2H3
InChIKeyQGJZHZAGBBNOQH-UHFFFAOYSA-N
XLogP8.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 58.48
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-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112225
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1,3-difluoro-2-[2-(4-hexylphenyl)ethynyl]-5-[2-(4-octylphenyl)ethynyl]benzene
CID 18959989
1,3-difluoro-2,5-bis[2-(4-octylphenyl)ethynyl]benzene
CID 18959970
1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The IUPAC name of 2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene (CID 22112264) is 2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene is CCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCCC)cc3)cc2)cc1F.
What is the InChIKey of 2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The InChIKey is QGJZHZAGBBNOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F/c1-3-5-7-9-11-32-25-24-31(26-33(32)34)23-22-30-20-18-29(19-21-30)17-16-28-14-12-27(13-15-28)10-8-6-4-2/h12-15,18-21,24-26H,3-11H2,1-2H3.
What are the key properties of 2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene has a molecular weight of 450.64 g/mol, XLogP of 8.48, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 22112264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).