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

C29H26F4 — CID 139858345

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

6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene (PubChem CID 139858345) has the molecular formula C29H26F4 and a molecular weight of 450.52 g/mol. Its IUPAC name is 6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene
• PubChem CID: 139858345
• Molecular Formula: C29H26F4
• Molecular Weight: 450.52 g/mol
• Exact Mass: 450.20
• IUPAC Name: 6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene
• SMILES: C/C=C/CCC1CCC(c2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1
• InChI: InChI=1S/C29H26F4/c1-2-3-4-5-19-6-10-21(11-7-19)23-17-27(31)25(28(32)18-23)14-9-20-8-13-24-22(16-20)12-15-26(30)29(24)33/h2-3,8,12-13,15-19,21H,4-7,10-11H2,1H3/b3-2+
• InChIKey: CXBODCBUROZEQJ-NSCUHMNNSA-N
• XLogP: 8.43
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.52
LogP ≤ 5	8.43
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 6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene?

The IUPAC name of 6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene (CID 139858345) is 6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene.

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

The canonical SMILES for 6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene is C/C=C/CCC1CCC(c2cc(F)c(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1.

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

The InChIKey is CXBODCBUROZEQJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H26F4/c1-2-3-4-5-19-6-10-21(11-7-19)23-17-27(31)25(28(32)18-23)14-9-20-8-13-24-22(16-20)12-15-26(30)29(24)33/h2-3,8,12-13,15-19,21H,4-7,10-11H2,1H3/b3-2+.

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

6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene has a molecular weight of 450.52 g/mol, XLogP of 8.43, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene is sourced from PubChem (CID 139858345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).