6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene

C29H28F4 — CID 139858588

IUPAC6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene
SMILESCCCCCC1CCC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C29H28F4/c1-2-3-4-5-19-6-10-21(11-7-19)24-16-26(30)25(27(31)17-24)13-9-20-8-12-22-15-28(32)29(33)18-23(22)14-20/h8,12,14-19,21H,2-7,10-11H2,1H3
InChIKeyQATMHRBPGFAEKD-UHFFFAOYSA-N
MW452.54 g/mol
LogP8.65
Rot. Bonds5

About 6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene

6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene (PubChem CID 139858588) has the molecular formula C29H28F4 and a molecular weight of 452.54 g/mol. Its IUPAC name is 6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene.

Molecular Properties

Compound Name6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene
PubChem CID139858588
Molecular FormulaC29H28F4
Molecular Weight452.54 g/mol
Exact Mass452.21
IUPAC Name6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene
SMILESCCCCCC1CCC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C29H28F4/c1-2-3-4-5-19-6-10-21(11-7-19)24-16-26(30)25(27(31)17-24)13-9-20-8-12-22-15-28(32)29(33)18-23(22)14-20/h8,12,14-19,21H,2-7,10-11H2,1H3
InChIKeyQATMHRBPGFAEKD-UHFFFAOYSA-N
XLogP8.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 58.65
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

5-(4-butylcyclohexyl)-1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]benzene
CID 101164600
6-[2-[4-(4-but-3-enylcyclohexyl)-2,6-difluorophenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858293
6-[2-[2,6-difluoro-4-[4-(methoxymethyl)cyclohexyl]phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139859151
1,3-difluoro-2-[2-(4-pentylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 101164594
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316
2-[2-[4-(4-hexylcyclohexyl)phenyl]ethynyl]-6-propylnaphthalene
CID 19912291
1-[2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]ethynyl]naphthalene
CID 18411092
2-ethoxy-6-[2-[4-(4-heptylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912583
1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
2-[4-[2-(6,7-difluoronaphthalen-2-yl)ethynyl]-3,5-difluorophenyl]-5-propyl-1,3-dioxane
CID 139859068

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene?
The IUPAC name of 6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene (CID 139858588) is 6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene.
What is the SMILES notation for 6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene?
The canonical SMILES for 6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene is CCCCCC1CCC(c2cc(F)c(C#Cc3ccc4cc(F)c(F)cc4c3)c(F)c2)CC1.
What is the InChIKey of 6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene?
The InChIKey is QATMHRBPGFAEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4/c1-2-3-4-5-19-6-10-21(11-7-19)24-16-26(30)25(27(31)17-24)13-9-20-8-12-22-15-28(32)29(33)18-23(22)14-20/h8,12,14-19,21H,2-7,10-11H2,1H3.
What are the key properties of 6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene?
6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene has a molecular weight of 452.54 g/mol, XLogP of 8.65, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139858588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).