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

C34H31F — CID 139876924

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

1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene (PubChem CID 139876924) has the molecular formula C34H31F and a molecular weight of 458.62 g/mol. Its IUPAC name is 1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139876924
• Molecular Formula: C34H31F
• Molecular Weight: 458.62 g/mol
• Exact Mass: 458.24
• IUPAC Name: 1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
• SMILES: C/C=C/CCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(CC/C=C/C)ccc4c3)cc2)cc1
• InChI: InChI=1S/C34H31F/c1-3-5-7-9-26-13-18-29(19-14-26)30-20-15-27(16-21-30)11-12-28-17-24-33-32(25-28)23-22-31(34(33)35)10-8-6-4-2/h3-6,13-25H,7-10H2,1-2H3/b5-3+,6-4+
• InChIKey: ZNTXKPIFYZKHFD-GGWOSOGESA-N
• XLogP: 9.06
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.62
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'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-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene (CID 139876924) is 1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene.

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

The canonical SMILES for 1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene is C/C=C/CCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(CC/C=C/C)ccc4c3)cc2)cc1.

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

The InChIKey is ZNTXKPIFYZKHFD-GGWOSOGESA-N. The full InChI is InChI=1S/C34H31F/c1-3-5-7-9-26-13-18-29(19-14-26)30-20-15-27(16-21-30)11-12-28-17-24-33-32(25-28)23-22-31(34(33)35)10-8-6-4-2/h3-6,13-25H,7-10H2,1-2H3/b5-3+,6-4+.

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

1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene has a molecular weight of 458.62 g/mol, XLogP of 9.06, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).