1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene

C30H44 — CID 20539325

IUPAC1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)cc2)cc1
InChIInChI=1S/C30H44/c1-3-5-7-9-11-25-13-17-27(18-14-25)29-21-23-30(24-22-29)28-19-15-26(16-20-28)12-10-8-6-4-2/h13-14,17-18,21-24,26,28H,3-12,15-16,19-20H2,1-2H3
InChIKeyWKMONXFPHNKWFR-UHFFFAOYSA-N
MW404.68 g/mol
LogP9.72
Rot. Bonds12

About 1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene

1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene (PubChem CID 20539325) has the molecular formula C30H44 and a molecular weight of 404.68 g/mol. Its IUPAC name is 1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
PubChem CID20539325
Molecular FormulaC30H44
Molecular Weight404.68 g/mol
Exact Mass404.34
IUPAC Name1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
SMILESCCCCCCc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)cc2)cc1
InChIInChI=1S/C30H44/c1-3-5-7-9-11-25-13-17-27(18-14-25)29-21-23-30(24-22-29)28-19-15-26(16-20-28)12-10-8-6-4-2/h13-14,17-18,21-24,26,28H,3-12,15-16,19-20H2,1-2H3
InChIKeyWKMONXFPHNKWFR-UHFFFAOYSA-N
XLogP9.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-heptyl-4-(4-methylphenyl)benzene;1-(4-hexylcyclohexyl)-4-methylbenzene;methane;1-methyl-4-(4-methylphenyl)benzene;1-methyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene;1-methyl-4-(4-pentylphenyl)benzene;1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 161465847
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene (CID 20539325) is 1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene is CCCCCCc1ccc(-c2ccc(C3CCC(CCCCCC)CC3)cc2)cc1.
What is the InChIKey of 1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene?
The InChIKey is WKMONXFPHNKWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44/c1-3-5-7-9-11-25-13-17-27(18-14-25)29-21-23-30(24-22-29)28-19-15-26(16-20-28)12-10-8-6-4-2/h13-14,17-18,21-24,26,28H,3-12,15-16,19-20H2,1-2H3.
What are the key properties of 1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene?
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene has a molecular weight of 404.68 g/mol, XLogP of 9.72, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 20539325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).