1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene

C₃₆H₄₅ClF₂ — CID 22941362

About 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene

1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene (PubChem CID 22941362) has the molecular formula C₃₆H₄₅ClF₂ and a molecular weight of 551.21 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene.

Molecular Properties

• Compound Name: 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene
• PubChem CID: 22941362
• Molecular Formula: C₃₆H₄₅ClF₂
• Molecular Weight: 551.21 g/mol
• Exact Mass: 550.32
• IUPAC Name: 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene
• SMILES: CCCCCCc1ccc(CCC2CCC(CCc3ccc(CCc4ccc(Cl)c(F)c4)c(F)c3)CC2)cc1
• InChI: InChI=1S/C36H45ClF2/c1-2-3-4-5-6-27-7-9-28(10-8-27)11-12-29-13-15-30(16-14-29)17-18-31-19-22-33(35(38)25-31)23-20-32-21-24-34(37)36(39)26-32/h7-10,19,21-22,24-26,29-30H,2-6,11-18,20,23H2,1H3
• InChIKey: KTWRNZHLJSCNOR-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 0.00 Ų
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.21
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene?

The IUPAC name of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene (CID 22941362) is 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene.

What is the SMILES notation for 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene?

The canonical SMILES for 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene is CCCCCCc1ccc(CCC2CCC(CCc3ccc(CCc4ccc(Cl)c(F)c4)c(F)c3)CC2)cc1.

What is the InChIKey of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene?

The InChIKey is KTWRNZHLJSCNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45ClF2/c1-2-3-4-5-6-27-7-9-28(10-8-27)11-12-29-13-15-30(16-14-29)17-18-31-19-22-33(35(38)25-31)23-20-32-21-24-34(37)36(39)26-32/h7-10,19,21-22,24-26,29-30H,2-6,11-18,20,23H2,1H3.

What are the key properties of 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene?

1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene has a molecular weight of 551.21 g/mol, XLogP of 10.90, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-2-fluoro-4-[2-[2-fluoro-4-[2-[4-[2-(4-hexylphenyl)ethyl]cyclohexyl]ethyl]phenyl]ethyl]benzene is sourced from PubChem (CID 22941362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 22941362 — identifiers, structure, computed properties (public domain)

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