1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene

C37H39F — CID 139876878

About 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene

1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene (PubChem CID 139876878) has the molecular formula C37H39F and a molecular weight of 502.72 g/mol. Its IUPAC name is 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139876878
• Molecular Formula: C37H39F
• Molecular Weight: 502.72 g/mol
• Exact Mass: 502.30
• IUPAC Name: 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
• SMILES: C/C=C/CCc1ccc(C#Cc2ccc3cc(CCc4ccc(CCCCCC)cc4)ccc3c2F)cc1
• InChI: InChI=1S/C37H39F/c1-3-5-7-9-11-30-12-16-31(17-13-30)20-21-33-23-27-36-35(28-33)26-25-34(37(36)38)24-22-32-18-14-29(15-19-32)10-8-6-4-2/h4,6,12-19,23,25-28H,3,5,7-11,20-21H2,1-2H3/b6-4+
• InChIKey: XGKPJKQLMMIIMU-GQCTYLIASA-N
• XLogP: 9.80
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.72
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene (CID 139876878) is 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene.

What is the SMILES notation for 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?

The canonical SMILES for 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene is C/C=C/CCc1ccc(C#Cc2ccc3cc(CCc4ccc(CCCCCC)cc4)ccc3c2F)cc1.

What is the InChIKey of 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?

The InChIKey is XGKPJKQLMMIIMU-GQCTYLIASA-N. The full InChI is InChI=1S/C37H39F/c1-3-5-7-9-11-30-12-16-31(17-13-30)20-21-33-23-27-36-35(28-33)26-25-34(37(36)38)24-22-32-18-14-29(15-19-32)10-8-6-4-2/h4,6,12-19,23,25-28H,3,5,7-11,20-21H2,1-2H3/b6-4+.

What are the key properties of 1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?

1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene has a molecular weight of 502.72 g/mol, XLogP of 9.80, 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-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).