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

C37H35F — CID 139876397

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

1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene (PubChem CID 139876397) has the molecular formula C37H35F and a molecular weight of 498.69 g/mol. Its IUPAC name is 1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139876397
• Molecular Formula: C37H35F
• Molecular Weight: 498.69 g/mol
• Exact Mass: 498.27
• IUPAC Name: 1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
• SMILES: C/C=C/CCc1ccc(C#Cc2ccc3c(F)c(C#Cc4ccc(CCCCCC)cc4)ccc3c2)cc1
• InChI: InChI=1S/C37H35F/c1-3-5-7-9-11-30-14-18-32(19-15-30)22-24-34-25-26-35-28-33(23-27-36(35)37(34)38)21-20-31-16-12-29(13-17-31)10-8-6-4-2/h4,6,12-19,23,25-28H,3,5,7-11H2,1-2H3/b6-4+
• InChIKey: KEJTUIGJYCKKOE-GQCTYLIASA-N
• XLogP: 9.41
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.69
LogP ≤ 5	9.41
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-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene (CID 139876397) is 1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene.

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

The canonical SMILES for 1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene is C/C=C/CCc1ccc(C#Cc2ccc3c(F)c(C#Cc4ccc(CCCCCC)cc4)ccc3c2)cc1.

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

The InChIKey is KEJTUIGJYCKKOE-GQCTYLIASA-N. The full InChI is InChI=1S/C37H35F/c1-3-5-7-9-11-30-14-18-32(19-15-30)22-24-34-25-26-35-28-33(23-27-36(35)37(34)38)21-20-31-16-12-29(13-17-31)10-8-6-4-2/h4,6,12-19,23,25-28H,3,5,7-11H2,1-2H3/b6-4+.

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

1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene has a molecular weight of 498.69 g/mol, XLogP of 9.41, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).