1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene

C30H34F2 — CID 54055732

IUPAC1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
SMILESCCCCCCc1ccc(C#CC(F)=C(F)C#Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C30H34F2/c1-3-5-7-9-11-25-13-17-27(18-14-25)21-23-29(31)30(32)24-22-28-19-15-26(16-20-28)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
InChIKeyLWCNIZGCSAPWSH-UHFFFAOYSA-N
MW432.60 g/mol
LogP8.49
Rot. Bonds10

About 1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene

1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene (PubChem CID 54055732) has the molecular formula C30H34F2 and a molecular weight of 432.60 g/mol. Its IUPAC name is 1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene.

Molecular Properties

Compound Name1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
PubChem CID54055732
Molecular FormulaC30H34F2
Molecular Weight432.60 g/mol
Exact Mass432.26
IUPAC Name1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene
SMILESCCCCCCc1ccc(C#CC(F)=C(F)C#Cc2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C30H34F2/c1-3-5-7-9-11-25-13-17-27(18-14-25)21-23-29(31)30(32)24-22-28-19-15-26(16-20-28)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3
InChIKeyLWCNIZGCSAPWSH-UHFFFAOYSA-N
XLogP8.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 58.49
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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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene?
The IUPAC name of 1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene (CID 54055732) is 1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene.
What is the SMILES notation for 1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene?
The canonical SMILES for 1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene is CCCCCCc1ccc(C#CC(F)=C(F)C#Cc2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene?
The InChIKey is LWCNIZGCSAPWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2/c1-3-5-7-9-11-25-13-17-27(18-14-25)21-23-29(31)30(32)24-22-28-19-15-26(16-20-28)12-10-8-6-4-2/h13-20H,3-12H2,1-2H3.
What are the key properties of 1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene?
1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene has a molecular weight of 432.60 g/mol, XLogP of 8.49, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-difluoro-6-(4-hexylphenyl)hex-3-en-1,5-diynyl]-4-hexylbenzene is sourced from PubChem (CID 54055732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).