2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile

C33H34F3N — CID 139851407

About 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile

2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile (PubChem CID 139851407) has the molecular formula C33H34F3N and a molecular weight of 501.64 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile.

Molecular Properties

• Compound Name: 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
• PubChem CID: 139851407
• Molecular Formula: C33H34F3N
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.26
• IUPAC Name: 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
• SMILES: CCCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4cc(F)c(C#N)c(F)c4)ccc3c2)CC1
• InChI: InChI=1S/C33H34F3N/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-14-18-29-28(19-25)17-16-27(33(29)36)15-13-26-20-31(34)30(22-37)32(35)21-26/h14,16-21,23-24H,2-12H2,1H3
• InChIKey: JVGOJCHCIVHGPO-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 23.79 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile?

The IUPAC name of 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile (CID 139851407) is 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile.

What is the SMILES notation for 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile?

The canonical SMILES for 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile is CCCCCCC1CCC(CCc2ccc3c(F)c(C#Cc4cc(F)c(C#N)c(F)c4)ccc3c2)CC1.

What is the InChIKey of 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile?

The InChIKey is JVGOJCHCIVHGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-14-18-29-28(19-25)17-16-27(33(29)36)15-13-26-20-31(34)30(22-37)32(35)21-26/h14,16-21,23-24H,2-12H2,1H3.

What are the key properties of 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile?

2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile has a molecular weight of 501.64 g/mol, XLogP of 9.24, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile is sourced from PubChem (CID 139851407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).