1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene

C37H56 — CID 20538109

IUPAC1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C37H56/c1-3-5-7-8-9-11-13-31-16-20-33(21-17-31)35-24-28-37(29-25-35)36-26-22-34(23-27-36)32-18-14-30(15-19-32)12-10-6-4-2/h22-33H,3-21H2,1-2H3
InChIKeyRVEGCBKTRPOONY-UHFFFAOYSA-N
MW500.86 g/mol
LogP12.23
Rot. Bonds14

About 1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene

1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 20538109) has the molecular formula C37H56 and a molecular weight of 500.86 g/mol. Its IUPAC name is 1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID20538109
Molecular FormulaC37H56
Molecular Weight500.86 g/mol
Exact Mass500.44
IUPAC Name1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1
InChIInChI=1S/C37H56/c1-3-5-7-8-9-11-13-31-16-20-33(21-17-31)35-24-28-37(29-25-35)36-26-22-34(23-27-36)32-18-14-30(15-19-32)12-10-6-4-2/h22-33H,3-21H2,1-2H3
InChIKeyRVEGCBKTRPOONY-UHFFFAOYSA-N
XLogP12.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.86
LogP ≤ 512.23
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-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
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-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-(4-hexylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20539374
1-(4-heptylcyclohexyl)-4-(4-propylphenyl)benzene
CID 20538985

Frequently Asked Questions

What is the IUPAC name of 1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene (CID 20538109) is 1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCCCCC1CCC(c2ccc(-c3ccc(C4CCC(CCCCC)CC4)cc3)cc2)CC1.
What is the InChIKey of 1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is RVEGCBKTRPOONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56/c1-3-5-7-8-9-11-13-31-16-20-33(21-17-31)35-24-28-37(29-25-35)36-26-22-34(23-27-36)32-18-14-30(15-19-32)12-10-6-4-2/h22-33H,3-21H2,1-2H3.
What are the key properties of 1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 500.86 g/mol, XLogP of 12.23, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 20538109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).