1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene

C33H39F — CID 139877385

IUPAC1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
SMILESCCCCCCC1CCC(c2ccc(C#Cc3ccc4cc(CCC)ccc4c3F)cc2)CC1
InChIInChI=1S/C33H39F/c1-3-5-6-7-9-25-10-16-28(17-11-25)29-18-12-26(13-19-29)14-20-30-21-22-31-24-27(8-4-2)15-23-32(31)33(30)34/h12-13,15,18-19,21-25,28H,3-11,16-17H2,1-2H3
InChIKeyFGRQXCFXDNGNIY-UHFFFAOYSA-N
MW454.67 g/mol
LogP9.58
Rot. Bonds8

About 1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene

1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene (PubChem CID 139877385) has the molecular formula C33H39F and a molecular weight of 454.67 g/mol. Its IUPAC name is 1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene.

Molecular Properties

Compound Name1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
PubChem CID139877385
Molecular FormulaC33H39F
Molecular Weight454.67 g/mol
Exact Mass454.30
IUPAC Name1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
SMILESCCCCCCC1CCC(c2ccc(C#Cc3ccc4cc(CCC)ccc4c3F)cc2)CC1
InChIInChI=1S/C33H39F/c1-3-5-6-7-9-25-10-16-28(17-11-25)29-18-12-26(13-19-29)14-20-30-21-22-31-24-27(8-4-2)15-23-32(31)33(30)34/h12-13,15,18-19,21-25,28H,3-11,16-17H2,1-2H3
InChIKeyFGRQXCFXDNGNIY-UHFFFAOYSA-N
XLogP9.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.67
LogP ≤ 59.58
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

2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
1-fluoro-2-[2-[4-(4-methylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 139876573
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 19912291
1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139851400
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
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851301
2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-hexylcyclohexyl)ethyl]naphthalene
CID 139851149
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851555

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene?
The IUPAC name of 1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene (CID 139877385) is 1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene.
What is the SMILES notation for 1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene?
The canonical SMILES for 1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene is CCCCCCC1CCC(c2ccc(C#Cc3ccc4cc(CCC)ccc4c3F)cc2)CC1.
What is the InChIKey of 1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene?
The InChIKey is FGRQXCFXDNGNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F/c1-3-5-6-7-9-25-10-16-28(17-11-25)29-18-12-26(13-19-29)14-20-30-21-22-31-24-27(8-4-2)15-23-32(31)33(30)34/h12-13,15,18-19,21-25,28H,3-11,16-17H2,1-2H3.
What are the key properties of 1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene?
1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene has a molecular weight of 454.67 g/mol, XLogP of 9.58, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene is sourced from PubChem (CID 139877385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).