1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene

C30H28F2 — CID 22112522

IUPAC1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C30H28F2/c1-3-5-7-25-16-20-28(30(32)21-25)18-15-24-11-9-23(10-12-24)13-14-26-17-19-27(8-6-4-2)29(31)22-26/h9-12,16-17,19-22H,3-8H2,1-2H3
InChIKeyRIQKPEZJWARCLJ-UHFFFAOYSA-N
MW426.55 g/mol
LogP7.45
Rot. Bonds6

About 1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene

1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene (PubChem CID 22112522) has the molecular formula C30H28F2 and a molecular weight of 426.55 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
PubChem CID22112522
Molecular FormulaC30H28F2
Molecular Weight426.55 g/mol
Exact Mass426.22
IUPAC Name1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
SMILESCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)c(F)c3)cc2)c(F)c1
InChIInChI=1S/C30H28F2/c1-3-5-7-25-16-20-28(30(32)21-25)18-15-24-11-9-23(10-12-24)13-14-26-17-19-27(8-6-4-2)29(31)22-26/h9-12,16-17,19-22H,3-8H2,1-2H3
InChIKeyRIQKPEZJWARCLJ-UHFFFAOYSA-N
XLogP7.45
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 57.45
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-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
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-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-propylbenzene
CID 139757169
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-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-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
3-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]-2-fluorophenyl]prop-2-ynenitrile
CID 175386316
2-fluoro-1,4-bis[2-(3-fluoro-4-propylphenyl)ethynyl]benzene
CID 22112477

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene?
The IUPAC name of 1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene (CID 22112522) is 1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene.
What is the SMILES notation for 1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene?
The canonical SMILES for 1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene is CCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CCCC)c(F)c3)cc2)c(F)c1.
What is the InChIKey of 1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene?
The InChIKey is RIQKPEZJWARCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2/c1-3-5-7-25-16-20-28(30(32)21-25)18-15-24-11-9-23(10-12-24)13-14-26-17-19-27(8-6-4-2)29(31)22-26/h9-12,16-17,19-22H,3-8H2,1-2H3.
What are the key properties of 1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene?
1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene has a molecular weight of 426.55 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene is sourced from PubChem (CID 22112522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).