1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene

C32H44 — CID 19984134

IUPAC1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCCCCc1ccc(C#CC2CCC(c3ccc(CCCCC)cc3)CC2)cc1
InChIInChI=1S/C32H44/c1-3-5-7-8-10-12-27-13-15-29(16-14-27)17-18-30-21-25-32(26-22-30)31-23-19-28(20-24-31)11-9-6-4-2/h13-16,19-20,23-24,30,32H,3-12,21-22,25-26H2,1-2H3
InChIKeyFEBSNDPOALJXDU-UHFFFAOYSA-N
MW428.70 g/mol
LogP9.26
Rot. Bonds11

About 1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene

1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene (PubChem CID 19984134) has the molecular formula C32H44 and a molecular weight of 428.70 g/mol. Its IUPAC name is 1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene.

Molecular Properties

Compound Name1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
PubChem CID19984134
Molecular FormulaC32H44
Molecular Weight428.70 g/mol
Exact Mass428.34
IUPAC Name1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
SMILESCCCCCCCc1ccc(C#CC2CCC(c3ccc(CCCCC)cc3)CC2)cc1
InChIInChI=1S/C32H44/c1-3-5-7-8-10-12-27-13-15-29(16-14-27)17-18-30-21-25-32(26-22-30)31-23-19-28(20-24-31)11-9-6-4-2/h13-16,19-20,23-24,30,32H,3-12,21-22,25-26H2,1-2H3
InChIKeyFEBSNDPOALJXDU-UHFFFAOYSA-N
XLogP9.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 59.26
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-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
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
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-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene?
The IUPAC name of 1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene (CID 19984134) is 1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene.
What is the SMILES notation for 1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene?
The canonical SMILES for 1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene is CCCCCCCc1ccc(C#CC2CCC(c3ccc(CCCCC)cc3)CC2)cc1.
What is the InChIKey of 1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene?
The InChIKey is FEBSNDPOALJXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44/c1-3-5-7-8-10-12-27-13-15-29(16-14-27)17-18-30-21-25-32(26-22-30)31-23-19-28(20-24-31)11-9-6-4-2/h13-16,19-20,23-24,30,32H,3-12,21-22,25-26H2,1-2H3.
What are the key properties of 1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene?
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene has a molecular weight of 428.70 g/mol, XLogP of 9.26, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene is sourced from PubChem (CID 19984134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).