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

C31H26F2 — CID 139857984

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

1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139857984) has the molecular formula C31H26F2 and a molecular weight of 436.55 g/mol. Its IUPAC name is 1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
• PubChem CID: 139857984
• Molecular Formula: C31H26F2
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.20
• IUPAC Name: 1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
• SMILES: C/C=C/CCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)cc1
• InChI: InChI=1S/C31H26F2/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-12-14-26(15-13-25)16-17-27-18-20-29-28(22-27)19-21-30(32)31(29)33/h2-3,6-9,12-15,18-22H,4-5,10-11H2,1H3/b3-2+
• InChIKey: AHABGRBECSXXMJ-NSCUHMNNSA-N
• XLogP: 7.81
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	7.81
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 1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene?

The IUPAC name of 1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene (CID 139857984) is 1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene.

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

The canonical SMILES for 1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene is C/C=C/CCc1ccc(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)cc2)cc1.

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

The InChIKey is AHABGRBECSXXMJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C31H26F2/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-12-14-26(15-13-25)16-17-27-18-20-29-28(22-27)19-21-30(32)31(29)33/h2-3,6-9,12-15,18-22H,4-5,10-11H2,1H3/b3-2+.

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

1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 436.55 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139857984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).