2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene

C31H35F — CID 139856901

IUPAC2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCCCCCC1CCC(CCc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)CC1
InChIInChI=1S/C31H35F/c1-2-3-4-5-24-6-8-25(9-7-24)10-11-26-12-14-27(15-13-26)16-17-28-18-19-30-23-31(32)21-20-29(30)22-28/h12-15,18-25H,2-11H2,1H3
InChIKeyIDGGYODMBYLLAK-UHFFFAOYSA-N
MW426.62 g/mol
LogP8.70
Rot. Bonds7

About 2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene

2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139856901) has the molecular formula C31H35F and a molecular weight of 426.62 g/mol. Its IUPAC name is 2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
PubChem CID139856901
Molecular FormulaC31H35F
Molecular Weight426.62 g/mol
Exact Mass426.27
IUPAC Name2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
SMILESCCCCCC1CCC(CCc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)CC1
InChIInChI=1S/C31H35F/c1-2-3-4-5-24-6-8-25(9-7-24)10-11-26-12-14-27(15-13-26)16-17-28-18-19-30-23-31(32)21-20-29(30)22-28/h12-15,18-25H,2-11H2,1H3
InChIKeyIDGGYODMBYLLAK-UHFFFAOYSA-N
XLogP8.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.62
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
1-chloro-2-fluoro-4-[2-[4-[2-(4-heptylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67858554
1-butoxy-4-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 67865149
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876991
2-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139876469
1-fluoro-2-hexyl-6-[2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876680
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316
2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 19912291
1-fluoro-2-(4-heptylcyclohexyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876198
4-chloro-2-fluoro-1-[2-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]ethynyl]benzene
CID 139807569
2-fluoro-6-[2-[4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139858897

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene (CID 139856901) is 2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene is CCCCCC1CCC(CCc2ccc(C#Cc3ccc4cc(F)ccc4c3)cc2)CC1.
What is the InChIKey of 2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
The InChIKey is IDGGYODMBYLLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F/c1-2-3-4-5-24-6-8-25(9-7-24)10-11-26-12-14-27(15-13-26)16-17-28-18-19-30-23-31(32)21-20-29(30)22-28/h12-15,18-25H,2-11H2,1H3.
What are the key properties of 2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene?
2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 426.62 g/mol, XLogP of 8.70, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139856901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).