1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)

C68H106 — CID 161029870

IUPAC1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
SMILESCCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.CCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.CCCCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C24H38.2C22H34/c1-3-4-5-6-20-9-13-22(14-10-20)24-17-15-23(16-18-24)21-11-7-19(2)8-12-21;2*1-3-4-18-7-11-20(12-8-18)22-15-13-21(14-16-22)19-9-5-17(2)6-10-19/h7-8,11-12,20,22-24H,3-6,9-10,13-18H2,1-2H3;2*5-6,9-10,18,20-22H,3-4,7-8,11-16H2,1-2H3
InChIKeyTZLSZUKLVMCCTR-UHFFFAOYSA-N
MW923.60 g/mol
LogP21.41
Rot. Bonds14

About 1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)

1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene) (PubChem CID 161029870) has the molecular formula C68H106 and a molecular weight of 923.60 g/mol. Its IUPAC name is 1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene).

Molecular Properties

Compound Name1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
PubChem CID161029870
Molecular FormulaC68H106
Molecular Weight923.60 g/mol
Exact Mass922.83
IUPAC Name1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)
SMILESCCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.CCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.CCCCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1
InChIInChI=1S/C24H38.2C22H34/c1-3-4-5-6-20-9-13-22(14-10-20)24-17-15-23(16-18-24)21-11-7-19(2)8-12-21;2*1-3-4-18-7-11-20(12-8-18)22-15-13-21(14-16-22)19-9-5-17(2)6-10-19/h7-8,11-12,20,22-24H,3-6,9-10,13-18H2,1-2H3;2*5-6,9-10,18,20-22H,3-4,7-8,11-16H2,1-2H3
InChIKeyTZLSZUKLVMCCTR-UHFFFAOYSA-N
XLogP21.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.60
LogP ≤ 521.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene) with MolForge

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Related Compounds

1-[4-(4-butylcyclohexyl)cyclohexyl]-4-methylbenzene;1-[4-(4-ethylcyclohexyl)cyclohexyl]-4-methylbenzene;methane;1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 160680603
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
2-hexyl-6-[4-(4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139867836
2-(4-hexylcyclohexyl)-6-(4-methylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837111
tris(1-(4-butylcyclohexyl)-4-methylbenzene);tetrakis(1-(4-ethylcyclohexyl)-4-methylbenzene);tetrakis(1-methyl-4-(4-propylcyclohexyl)benzene)
CID 158284409
1-methyl-4-[[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methyl]benzene
CID 58932728
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
4-[4-(4-heptylcyclohexyl)cyclohexyl]phenol
CID 139983091
4-[4-(4-hexylcyclohexyl)cyclohexyl]aniline
CID 70180506

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)?
The IUPAC name of 1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene) (CID 161029870) is 1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene).
What is the SMILES notation for 1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)?
The canonical SMILES for 1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene) is CCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.CCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.CCCCCC1CCC(C2CCC(c3ccc(C)cc3)CC2)CC1.
What is the InChIKey of 1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)?
The InChIKey is TZLSZUKLVMCCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38.2C22H34/c1-3-4-5-6-20-9-13-22(14-10-20)24-17-15-23(16-18-24)21-11-7-19(2)8-12-21;2*1-3-4-18-7-11-20(12-8-18)22-15-13-21(14-16-22)19-9-5-17(2)6-10-19/h7-8,11-12,20,22-24H,3-6,9-10,13-18H2,1-2H3;2*5-6,9-10,18,20-22H,3-4,7-8,11-16H2,1-2H3.
What are the key properties of 1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene)?
1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene) has a molecular weight of 923.60 g/mol, XLogP of 21.41, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene;bis(1-methyl-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene) is sourced from PubChem (CID 161029870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).