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

C31H30F2 — CID 22112243

IUPAC1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C31H30F2/c1-3-5-7-8-24-10-12-25(13-11-24)14-15-26-17-20-29(31(33)22-26)21-18-27-16-19-28(9-6-4-2)30(32)23-27/h10-13,16-17,19-20,22-23H,3-9H2,1-2H3
InChIKeyXBGWDKJWCUEGKB-UHFFFAOYSA-N
MW440.58 g/mol
LogP7.84
Rot. Bonds7

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

1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene (PubChem CID 22112243) has the molecular formula C31H30F2 and a molecular weight of 440.58 g/mol. Its IUPAC name is 1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
PubChem CID22112243
Molecular FormulaC31H30F2
Molecular Weight440.58 g/mol
Exact Mass440.23
IUPAC Name1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C31H30F2/c1-3-5-7-8-24-10-12-25(13-11-24)14-15-26-17-20-29(31(33)22-26)21-18-27-16-19-28(9-6-4-2)30(32)23-27/h10-13,16-17,19-20,22-23H,3-9H2,1-2H3
InChIKeyXBGWDKJWCUEGKB-UHFFFAOYSA-N
XLogP7.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 57.84
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-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112522
1-ethyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-3-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112421
1-butyl-4-[2-[4-[2-(4-ethylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-fluorobenzene
CID 22112368
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
2-fluoro-4-[2-[3-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]-1-pentylbenzene
CID 22112294
2-fluoro-1-[2-(3-fluoro-4-pentylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 22112482
2-fluoro-1-[2-(4-heptylphenyl)ethynyl]-4-[2-(4-methylphenyl)ethynyl]benzene
CID 54074028
1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112225
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
1-[2-(4-butylphenyl)ethynyl]-2-fluoro-4-[2-(3-fluoro-4-methylphenyl)ethynyl]benzene
CID 22112213

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene (CID 22112243) is 1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene is CCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The InChIKey is XBGWDKJWCUEGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2/c1-3-5-7-8-24-10-12-25(13-11-24)14-15-26-17-20-29(31(33)22-26)21-18-27-16-19-28(9-6-4-2)30(32)23-27/h10-13,16-17,19-20,22-23H,3-9H2,1-2H3.
What are the key properties of 1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene has a molecular weight of 440.58 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 22112243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).