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

C29H27F — CID 22112225

IUPAC1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CC)c(F)c3)cc2)cc1
InChIInChI=1S/C29H27F/c1-3-5-6-7-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)18-19-27-20-21-28(4-2)29(30)22-27/h8-11,14-17,20-22H,3-7H2,1-2H3
InChIKeyKGDMZZIDGJSYAM-UHFFFAOYSA-N
MW394.53 g/mol
LogP6.92
Rot. Bonds5

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

1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene (PubChem CID 22112225) has the molecular formula C29H27F and a molecular weight of 394.53 g/mol. Its IUPAC name is 1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
PubChem CID22112225
Molecular FormulaC29H27F
Molecular Weight394.53 g/mol
Exact Mass394.21
IUPAC Name1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
SMILESCCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CC)c(F)c3)cc2)cc1
InChIInChI=1S/C29H27F/c1-3-5-6-7-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)18-19-27-20-21-28(4-2)29(30)22-27/h8-11,14-17,20-22H,3-7H2,1-2H3
InChIKeyKGDMZZIDGJSYAM-UHFFFAOYSA-N
XLogP6.92
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 ≤ 56.92
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-[2-fluoro-4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112359
2-fluoro-1-hexyl-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112264
1-butyl-2-fluoro-4-[2-[2-fluoro-4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene
CID 22112243
2-fluoro-1,4-bis[2-(4-heptylphenyl)ethynyl]benzene
CID 18959969
1-butyl-4-[2-[4-[2-(4-butyl-3-fluorophenyl)ethynyl]phenyl]ethynyl]-2-fluorobenzene
CID 22112211
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
2,3-difluoro-6-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139858468
2-fluoro-4-[2-(4-heptylphenyl)ethynyl]benzonitrile
CID 67820034
2-fluoro-4-[2-(4-nonylphenyl)ethynyl]benzonitrile
CID 67820097
1,4-difluoro-2-[2-(4-heptylphenyl)ethynyl]-5-[2-(4-nonylphenyl)ethynyl]benzene
CID 18960043
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene (CID 22112225) is 1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene is CCCCCc1ccc(C#Cc2ccc(C#Cc3ccc(CC)c(F)c3)cc2)cc1.
What is the InChIKey of 1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
The InChIKey is KGDMZZIDGJSYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F/c1-3-5-6-7-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)18-19-27-20-21-28(4-2)29(30)22-27/h8-11,14-17,20-22H,3-7H2,1-2H3.
What are the key properties of 1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene?
1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene has a molecular weight of 394.53 g/mol, XLogP of 6.92, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-fluoro-4-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 22112225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).