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

C32H25F2N — CID 139850346

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

2-fluoro-4-[2-[1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139850346) has the molecular formula C32H25F2N and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-fluoro-4-[2-[1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

• Compound Name: 2-fluoro-4-[2-[1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalen-2-yl]ethyl]benzonitrile
• PubChem CID: 139850346
• Molecular Formula: C32H25F2N
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.20
• IUPAC Name: 2-fluoro-4-[2-[1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalen-2-yl]ethyl]benzonitrile
• SMILES: C/C=C/CCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)cc1
• InChI: InChI=1S/C32H25F2N/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-14-19-30-28(20-25)18-17-27(32(30)34)15-12-26-13-16-29(22-35)31(33)21-26/h2-3,6-9,13-14,16-21H,4-5,12,15H2,1H3/b3-2+
• InChIKey: NPHPYDRWKVGSFB-NSCUHMNNSA-N
• XLogP: 7.68
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 2-fluoro-4-[2-[1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalen-2-yl]ethyl]benzonitrile?

The IUPAC name of 2-fluoro-4-[2-[1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139850346) is 2-fluoro-4-[2-[1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalen-2-yl]ethyl]benzonitrile.

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

The canonical SMILES for 2-fluoro-4-[2-[1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalen-2-yl]ethyl]benzonitrile is C/C=C/CCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)cc1.

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

The InChIKey is NPHPYDRWKVGSFB-NSCUHMNNSA-N. The full InChI is InChI=1S/C32H25F2N/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-25-14-19-30-28(20-25)18-17-27(32(30)34)15-12-26-13-16-29(22-35)31(33)21-26/h2-3,6-9,13-14,16-21H,4-5,12,15H2,1H3/b3-2+.

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

2-fluoro-4-[2-[1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 461.56 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-[2-[1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139850346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).