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

C36H35F — CID 139876386

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

1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene (PubChem CID 139876386) has the molecular formula C36H35F and a molecular weight of 486.67 g/mol. Its IUPAC name is 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139876386
• Molecular Formula: C36H35F
• Molecular Weight: 486.67 g/mol
• Exact Mass: 486.27
• IUPAC Name: 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
• SMILES: C/C=C/CCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(CC/C=C/C)cc4)ccc3c2)cc1
• InChI: InChI=1S/C36H35F/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/h3-6,11-18,22,24-27H,7-10,21,23H2,1-2H3/b5-3+,6-4+
• InChIKey: WBINKPWOBDDRLW-GGWOSOGESA-N
• XLogP: 9.18
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.67
LogP ≤ 5	9.18
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-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene (CID 139876386) is 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene.

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

The canonical SMILES for 1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene is C/C=C/CCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(CC/C=C/C)cc4)ccc3c2)cc1.

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

The InChIKey is WBINKPWOBDDRLW-GGWOSOGESA-N. The full InChI is InChI=1S/C36H35F/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/h3-6,11-18,22,24-27H,7-10,21,23H2,1-2H3/b5-3+,6-4+.

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

1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene has a molecular weight of 486.67 g/mol, XLogP of 9.18, 9 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-[(E)-pent-3-enyl]phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).