6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene

C29H28F4 — CID 139847060

IUPAC6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
SMILESCCCCCc1cc(F)c(C#CC2CCC(c3ccc4cc(F)c(F)cc4c3)CC2)c(F)c1
InChIInChI=1S/C29H28F4/c1-2-3-4-5-20-14-26(30)25(27(31)15-20)13-8-19-6-9-21(10-7-19)22-11-12-23-17-28(32)29(33)18-24(23)16-22/h11-12,14-19,21H,2-7,9-10H2,1H3
InChIKeyRWBGJSOLXKGWGN-UHFFFAOYSA-N
MW452.54 g/mol
LogP8.45
Rot. Bonds5

About 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene

6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene (PubChem CID 139847060) has the molecular formula C29H28F4 and a molecular weight of 452.54 g/mol. Its IUPAC name is 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene.

Molecular Properties

Compound Name6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
PubChem CID139847060
Molecular FormulaC29H28F4
Molecular Weight452.54 g/mol
Exact Mass452.21
IUPAC Name6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
SMILESCCCCCc1cc(F)c(C#CC2CCC(c3ccc4cc(F)c(F)cc4c3)CC2)c(F)c1
InChIInChI=1S/C29H28F4/c1-2-3-4-5-20-14-26(30)25(27(31)15-20)13-8-19-6-9-21(10-7-19)22-11-12-23-17-28(32)29(33)18-24(23)16-22/h11-12,14-19,21H,2-7,9-10H2,1H3
InChIKeyRWBGJSOLXKGWGN-UHFFFAOYSA-N
XLogP8.45
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 ≤ 58.45
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

2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139847149
6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139846656
6-[4-[2-(2,6-difluoro-4-methylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139846583
2,3-difluoro-6-[4-(4-hexylphenyl)cyclohexyl]naphthalene
CID 139846844
1,2-difluoro-6-[4-[2-(2-fluoro-4-pentylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139846938
2-[2-[4-(2-chloroethenyl)cyclohexyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 173348223
2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine
CID 23190534
6-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847298
6-[2-[4-(2,6-difluoro-4-hexylphenyl)cyclohexyl]ethynyl]-1,2,3,8-tetrafluoronaphthalene
CID 139847124
2-(4-methylcyclohexyl)-6-pentylnaphthalene
CID 20500456
6-[2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]-2,3-difluoronaphthalene
CID 139858588
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene?
The IUPAC name of 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene (CID 139847060) is 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene.
What is the SMILES notation for 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene?
The canonical SMILES for 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene is CCCCCc1cc(F)c(C#CC2CCC(c3ccc4cc(F)c(F)cc4c3)CC2)c(F)c1.
What is the InChIKey of 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene?
The InChIKey is RWBGJSOLXKGWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4/c1-2-3-4-5-20-14-26(30)25(27(31)15-20)13-8-19-6-9-21(10-7-19)22-11-12-23-17-28(32)29(33)18-24(23)16-22/h11-12,14-19,21H,2-7,9-10H2,1H3.
What are the key properties of 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene?
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene has a molecular weight of 452.54 g/mol, XLogP of 8.45, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene is sourced from PubChem (CID 139847060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).