1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene

C36H39F — CID 139876192

IUPAC1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc3cc(CCc4ccc(CCCCC)cc4)ccc3c2F)cc1
InChIInChI=1S/C36H39F/c1-3-5-7-9-28-11-15-30(16-12-28)19-20-32-22-26-35-34(27-32)25-24-33(36(35)37)23-21-31-17-13-29(14-18-31)10-8-6-4-2/h11-18,22,24-27H,3-10,19-20H2,1-2H3
InChIKeyJGIDZQLCFMGXSV-UHFFFAOYSA-N
MW490.71 g/mol
LogP9.63
Rot. Bonds11

About 1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene

1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene (PubChem CID 139876192) has the molecular formula C36H39F and a molecular weight of 490.71 g/mol. Its IUPAC name is 1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
PubChem CID139876192
Molecular FormulaC36H39F
Molecular Weight490.71 g/mol
Exact Mass490.30
IUPAC Name1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc3cc(CCc4ccc(CCCCC)cc4)ccc3c2F)cc1
InChIInChI=1S/C36H39F/c1-3-5-7-9-28-11-15-30(16-12-28)19-20-32-22-26-35-34(27-32)25-24-33(36(35)37)23-21-31-17-13-29(14-18-31)10-8-6-4-2/h11-18,22,24-27H,3-10,19-20H2,1-2H3
InChIKeyJGIDZQLCFMGXSV-UHFFFAOYSA-N
XLogP9.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.71
LogP ≤ 59.63
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-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877504
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876878
1-fluoro-6-hexyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139876672
1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene
CID 139875804
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene?
The IUPAC name of 1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene (CID 139876192) is 1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene?
The canonical SMILES for 1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene is CCCCCc1ccc(C#Cc2ccc3cc(CCc4ccc(CCCCC)cc4)ccc3c2F)cc1.
What is the InChIKey of 1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene?
The InChIKey is JGIDZQLCFMGXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F/c1-3-5-7-9-28-11-15-30(16-12-28)19-20-32-22-26-35-34(27-32)25-24-33(36(35)37)23-21-31-17-13-29(14-18-31)10-8-6-4-2/h11-18,22,24-27H,3-10,19-20H2,1-2H3.
What are the key properties of 1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene?
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene has a molecular weight of 490.71 g/mol, XLogP of 9.63, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139876192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).