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

C33H50 — CID 20539243

IUPAC1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCCC1CCC(c2ccc(-c3ccc(CCCCCC)cc3)cc2)CC1
InChIInChI=1S/C33H50/c1-3-5-7-9-10-11-13-15-29-18-22-31(23-19-29)33-26-24-32(25-27-33)30-20-16-28(17-21-30)14-12-8-6-4-2/h16-17,20-21,24-27,29,31H,3-15,18-19,22-23H2,1-2H3
InChIKeyBKNSLVLFWVFHBY-UHFFFAOYSA-N
MW446.76 g/mol
LogP10.89
Rot. Bonds15

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

1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene (PubChem CID 20539243) has the molecular formula C33H50 and a molecular weight of 446.76 g/mol. Its IUPAC name is 1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
PubChem CID20539243
Molecular FormulaC33H50
Molecular Weight446.76 g/mol
Exact Mass446.39
IUPAC Name1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCCC1CCC(c2ccc(-c3ccc(CCCCCC)cc3)cc2)CC1
InChIInChI=1S/C33H50/c1-3-5-7-9-10-11-13-15-29-18-22-31(23-19-29)33-26-24-32(25-27-33)30-20-16-28(17-21-30)14-12-8-6-4-2/h16-17,20-21,24-27,29,31H,3-15,18-19,22-23H2,1-2H3
InChIKeyBKNSLVLFWVFHBY-UHFFFAOYSA-N
XLogP10.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 510.89
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-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
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-nonylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene (CID 20539243) is 1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene is CCCCCCCCCC1CCC(c2ccc(-c3ccc(CCCCCC)cc3)cc2)CC1.
What is the InChIKey of 1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene?
The InChIKey is BKNSLVLFWVFHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50/c1-3-5-7-9-10-11-13-15-29-18-22-31(23-19-29)33-26-24-32(25-27-33)30-20-16-28(17-21-30)14-12-8-6-4-2/h16-17,20-21,24-27,29,31H,3-15,18-19,22-23H2,1-2H3.
What are the key properties of 1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene?
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene has a molecular weight of 446.76 g/mol, XLogP of 10.89, 15 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-nonylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 20539243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).