1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene

C34H39F — CID 139876757

IUPAC1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene
SMILESC/C=C/CCC1CCC(c2ccc(C#Cc3ccc4c(F)c(CCCCC)ccc4c3)cc2)CC1
InChIInChI=1S/C34H39F/c1-3-5-7-9-26-13-18-29(19-14-26)30-20-15-27(16-21-30)11-12-28-17-24-33-32(25-28)23-22-31(34(33)35)10-8-6-4-2/h3,5,15-17,20-26,29H,4,6-10,13-14,18-19H2,1-2H3/b5-3+
InChIKeyBKHSYWYLCOHUIN-HWKANZROSA-N
MW466.68 g/mol
LogP9.74
Rot. Bonds8

About 1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene

1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene (PubChem CID 139876757) has the molecular formula C34H39F and a molecular weight of 466.68 g/mol. Its IUPAC name is 1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene.

Molecular Properties

Compound Name1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene
PubChem CID139876757
Molecular FormulaC34H39F
Molecular Weight466.68 g/mol
Exact Mass466.30
IUPAC Name1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene
SMILESC/C=C/CCC1CCC(c2ccc(C#Cc3ccc4c(F)c(CCCCC)ccc4c3)cc2)CC1
InChIInChI=1S/C34H39F/c1-3-5-7-9-26-13-18-29(19-14-26)30-20-15-27(16-21-30)11-12-28-17-24-33-32(25-28)23-22-31(34(33)35)10-8-6-4-2/h3,5,15-17,20-26,29H,4,6-10,13-14,18-19H2,1-2H3/b5-3+
InChIKeyBKHSYWYLCOHUIN-HWKANZROSA-N
XLogP9.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.68
LogP ≤ 59.74
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

6-[2-[4-(4-but-3-enylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139876937
1-fluoro-6-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-2-pentylnaphthalene
CID 139877253
6-[2-[4-(4-ethylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139877146
1-fluoro-2-[(E)-pent-3-enyl]-6-(4-pentylcyclohexyl)naphthalene
CID 139862905
6-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139860944
6-(4-but-3-enylcyclohexyl)-1-fluoro-2-pentylnaphthalene
CID 139860678
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876680
6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858345
2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876469
1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]naphthalene
CID 139876979
6-[2-[4-(4-ethenylcyclohexyl)phenyl]ethynyl]-1-fluoro-2-propylnaphthalene
CID 139876307
6-[2-(4-butylphenyl)ethynyl]-2-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139876484

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene?
The IUPAC name of 1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene (CID 139876757) is 1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene.
What is the SMILES notation for 1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene?
The canonical SMILES for 1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene is C/C=C/CCC1CCC(c2ccc(C#Cc3ccc4c(F)c(CCCCC)ccc4c3)cc2)CC1.
What is the InChIKey of 1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene?
The InChIKey is BKHSYWYLCOHUIN-HWKANZROSA-N. The full InChI is InChI=1S/C34H39F/c1-3-5-7-9-26-13-18-29(19-14-26)30-20-15-27(16-21-30)11-12-28-17-24-33-32(25-28)23-22-31(34(33)35)10-8-6-4-2/h3,5,15-17,20-26,29H,4,6-10,13-14,18-19H2,1-2H3/b5-3+.
What are the key properties of 1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene?
1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene has a molecular weight of 466.68 g/mol, XLogP of 9.74, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-[2-[4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-2-pentylnaphthalene is sourced from PubChem (CID 139876757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).