1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene

C31H42 — CID 19983904

IUPAC1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCCCCc1ccc(C2CCC(C#Cc3ccc(CCCC)cc3)CC2)cc1
InChIInChI=1S/C31H42/c1-3-5-7-8-9-11-27-18-22-30(23-19-27)31-24-20-29(21-25-31)17-16-28-14-12-26(13-15-28)10-6-4-2/h12-15,18-19,22-23,29,31H,3-11,20-21,24-25H2,1-2H3
InChIKeyWLINLHQPLMQIGB-UHFFFAOYSA-N
MW414.68 g/mol
LogP8.87
Rot. Bonds10

About 1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene

1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene (PubChem CID 19983904) has the molecular formula C31H42 and a molecular weight of 414.68 g/mol. Its IUPAC name is 1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
PubChem CID19983904
Molecular FormulaC31H42
Molecular Weight414.68 g/mol
Exact Mass414.33
IUPAC Name1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCCCCc1ccc(C2CCC(C#Cc3ccc(CCCC)cc3)CC2)cc1
InChIInChI=1S/C31H42/c1-3-5-7-8-9-11-27-18-22-30(23-19-27)31-24-20-29(21-25-31)17-16-28-14-12-26(13-15-28)10-6-4-2/h12-15,18-19,22-23,29,31H,3-11,20-21,24-25H2,1-2H3
InChIKeyWLINLHQPLMQIGB-UHFFFAOYSA-N
XLogP8.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.68
LogP ≤ 58.87
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

1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
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-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-[2-[4-(4-butylphenyl)cyclohexyl]ethynyl]benzene
CID 19983873
1-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
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
1-butyl-4-[2-[4-(4-ethoxyphenyl)cyclohexyl]ethynyl]benzene
CID 19985066
1-butyl-2-chloro-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19985011
2,3-difluoro-6-[4-[2-(4-heptylphenyl)ethynyl]cyclohexyl]naphthalene
CID 139847149
1-hexyl-4-[4-[2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethynyl]cyclohexyl]benzene
CID 19810267

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene?
The IUPAC name of 1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene (CID 19983904) is 1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene.
What is the SMILES notation for 1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene?
The canonical SMILES for 1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene is CCCCCCCc1ccc(C2CCC(C#Cc3ccc(CCCC)cc3)CC2)cc1.
What is the InChIKey of 1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene?
The InChIKey is WLINLHQPLMQIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42/c1-3-5-7-8-9-11-27-18-22-30(23-19-27)31-24-20-29(21-25-31)17-16-28-14-12-26(13-15-28)10-6-4-2/h12-15,18-19,22-23,29,31H,3-11,20-21,24-25H2,1-2H3.
What are the key properties of 1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene?
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene has a molecular weight of 414.68 g/mol, XLogP of 8.87, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 19983904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).