2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene

C31H34F2 — CID 139847149

IUPAC2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
SMILESCCCCCCCc1ccc(C#CC2CCC(c3ccc4cc(F)c(F)cc4c3)CC2)cc1
InChIInChI=1S/C31H34F2/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)27-18-19-28-21-30(32)31(33)22-29(28)20-27/h8-11,18-22,25-26H,2-7,14-17H2,1H3
InChIKeyPJYWDLACINBQPY-UHFFFAOYSA-N
MW444.61 g/mol
LogP8.96
Rot. Bonds7

About 2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene

2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene (PubChem CID 139847149) has the molecular formula C31H34F2 and a molecular weight of 444.61 g/mol. Its IUPAC name is 2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene.

Molecular Properties

Compound Name2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
PubChem CID139847149
Molecular FormulaC31H34F2
Molecular Weight444.61 g/mol
Exact Mass444.26
IUPAC Name2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
SMILESCCCCCCCc1ccc(C#CC2CCC(c3ccc4cc(F)c(F)cc4c3)CC2)cc1
InChIInChI=1S/C31H34F2/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)27-18-19-28-21-30(32)31(33)22-29(28)20-27/h8-11,18-22,25-26H,2-7,14-17H2,1H3
InChIKeyPJYWDLACINBQPY-UHFFFAOYSA-N
XLogP8.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 58.96
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-(4-hexylphenyl)cyclohexyl]naphthalene
CID 139846844
6-[4-[2-(2,6-difluoro-4-pentylphenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139847060
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
6-[4-[2-(4-butyl-2-fluorophenyl)ethynyl]cyclohexyl]-2,3-difluoronaphthalene
CID 139846656
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
1-butyl-4-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-heptoxy-4-[4-[2-(4-pentylphenyl)ethynyl]cyclohexyl]benzene
CID 19984502
1-hexyl-4-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]cyclohexyl]benzene
CID 19984122

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene?
The IUPAC name of 2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene (CID 139847149) is 2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene.
What is the SMILES notation for 2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene?
The canonical SMILES for 2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene is CCCCCCCc1ccc(C#CC2CCC(c3ccc4cc(F)c(F)cc4c3)CC2)cc1.
What is the InChIKey of 2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene?
The InChIKey is PJYWDLACINBQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-14-16-26(17-15-25)27-18-19-28-21-30(32)31(33)22-29(28)20-27/h8-11,18-22,25-26H,2-7,14-17H2,1H3.
What are the key properties of 2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene?
2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene has a molecular weight of 444.61 g/mol, XLogP of 8.96, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene is sourced from PubChem (CID 139847149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).