6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene

C34H39F — CID 139876629

IUPAC6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
SMILESC=CC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(CCCCCC)cc4)ccc3c2)CC1
InChIInChI=1S/C34H39F/c1-3-5-6-7-8-27-13-15-29(16-14-27)19-21-31-22-23-32-25-30(20-24-33(32)34(31)35)18-17-28-11-9-26(4-2)10-12-28/h4,13-16,20,22-26,28H,2-3,5-12,17-18H2,1H3
InChIKeyABWSDTQDLMNBPE-UHFFFAOYSA-N
MW466.68 g/mol
LogP9.43
Rot. Bonds9

About 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene

6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene (PubChem CID 139876629) has the molecular formula C34H39F and a molecular weight of 466.68 g/mol. Its IUPAC name is 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
PubChem CID139876629
Molecular FormulaC34H39F
Molecular Weight466.68 g/mol
Exact Mass466.30
IUPAC Name6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene
SMILESC=CC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(CCCCCC)cc4)ccc3c2)CC1
InChIInChI=1S/C34H39F/c1-3-5-6-7-8-27-13-15-29(16-14-27)19-21-31-22-23-32-25-30(20-24-33(32)34(31)35)18-17-28-11-9-26(4-2)10-12-28/h4,13-16,20,22-26,28H,2-3,5-12,17-18H2,1H3
InChIKeyABWSDTQDLMNBPE-UHFFFAOYSA-N
XLogP9.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876531
1-fluoro-6-heptyl-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876314
2-[2-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-pentylnaphthalene
CID 139876591
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139877207
1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene
CID 139876979
6-but-3-enyl-1-fluoro-2-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876482
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene?
The IUPAC name of 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene (CID 139876629) is 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene?
The canonical SMILES for 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene is C=CC1CCC(CCc2ccc3c(F)c(C#Cc4ccc(CCCCCC)cc4)ccc3c2)CC1.
What is the InChIKey of 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene?
The InChIKey is ABWSDTQDLMNBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F/c1-3-5-6-7-8-27-13-15-29(16-14-27)19-21-31-22-23-32-25-30(20-24-33(32)34(31)35)18-17-28-11-9-26(4-2)10-12-28/h4,13-16,20,22-26,28H,2-3,5-12,17-18H2,1H3.
What are the key properties of 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene?
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene has a molecular weight of 466.68 g/mol, XLogP of 9.43, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-hexylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139876629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).