1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene

C96H174O6 — CID 19870097

IUPAC1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene
SMILESCCCCCCCCC1CCC(COc2c(OCC3CCC(CCCCCCCC)CC3)c(OCC3CCC(CCCCCCCC)CC3)c(OCC3CCC(CCCCCCCC)CC3)c(OCC3CCC(CCCCCCCC)CC3)c2OCC2CCC(CCCCCCCC)CC2)CC1
InChIInChI=1S/C96H174O6/c1-7-13-19-25-31-37-43-79-49-61-85(62-50-79)73-97-91-92(98-74-86-63-51-80(52-64-86)44-38-32-26-20-14-8-2)94(100-76-88-67-55-82(56-68-88)46-40-34-28-22-16-10-4)96(102-78-90-71-59-84(60-72-90)48-42-36-30-24-18-12-6)95(101-77-89-69-57-83(58-70-89)47-41-35-29-23-17-11-5)93(91)99-75-87-65-53-81(54-66-87)45-39-33-27-21-15-9-3/h79-90H,7-78H2,1-6H3
InChIKeySSWCAFQKRPSBFR-UHFFFAOYSA-N
MW1424.44 g/mol
LogP31.30
Rot. Bonds60

About 1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene

1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene (PubChem CID 19870097) has the molecular formula C96H174O6 and a molecular weight of 1424.44 g/mol. Its IUPAC name is 1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene.

Molecular Properties

Compound Name1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene
PubChem CID19870097
Molecular FormulaC96H174O6
Molecular Weight1424.44 g/mol
Exact Mass1423.33
IUPAC Name1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene
SMILESCCCCCCCCC1CCC(COc2c(OCC3CCC(CCCCCCCC)CC3)c(OCC3CCC(CCCCCCCC)CC3)c(OCC3CCC(CCCCCCCC)CC3)c(OCC3CCC(CCCCCCCC)CC3)c2OCC2CCC(CCCCCCCC)CC2)CC1
InChIInChI=1S/C96H174O6/c1-7-13-19-25-31-37-43-79-49-61-85(62-50-79)73-97-91-92(98-74-86-63-51-80(52-64-86)44-38-32-26-20-14-8-2)94(100-76-88-67-55-82(56-68-88)46-40-34-28-22-16-10-4)96(102-78-90-71-59-84(60-72-90)48-42-36-30-24-18-12-6)95(101-77-89-69-57-83(58-70-89)47-41-35-29-23-17-11-5)93(91)99-75-87-65-53-81(54-66-87)45-39-33-27-21-15-9-3/h79-90H,7-78H2,1-6H3
InChIKeySSWCAFQKRPSBFR-UHFFFAOYSA-N
XLogP31.30
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001424.44
LogP ≤ 531.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
(4-hexylcyclohexyl)methoxybenzene
CID 57019623
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-[3-(4-ethylcyclohexyl)propoxy]-4-[(4-hexylcyclohexyl)methoxy]benzene
CID 19738873
1-heptyl-4-[4-(methoxymethyl)cyclohexyl]cyclohexane
CID 19850398
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene?
The IUPAC name of 1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene (CID 19870097) is 1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene.
What is the SMILES notation for 1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene?
The canonical SMILES for 1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene is CCCCCCCCC1CCC(COc2c(OCC3CCC(CCCCCCCC)CC3)c(OCC3CCC(CCCCCCCC)CC3)c(OCC3CCC(CCCCCCCC)CC3)c(OCC3CCC(CCCCCCCC)CC3)c2OCC2CCC(CCCCCCCC)CC2)CC1.
What is the InChIKey of 1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene?
The InChIKey is SSWCAFQKRPSBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H174O6/c1-7-13-19-25-31-37-43-79-49-61-85(62-50-79)73-97-91-92(98-74-86-63-51-80(52-64-86)44-38-32-26-20-14-8-2)94(100-76-88-67-55-82(56-68-88)46-40-34-28-22-16-10-4)96(102-78-90-71-59-84(60-72-90)48-42-36-30-24-18-12-6)95(101-77-89-69-57-83(58-70-89)47-41-35-29-23-17-11-5)93(91)99-75-87-65-53-81(54-66-87)45-39-33-27-21-15-9-3/h79-90H,7-78H2,1-6H3.
What are the key properties of 1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene?
1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene has a molecular weight of 1424.44 g/mol, XLogP of 31.30, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6-hexakis[(4-octylcyclohexyl)methoxy]benzene is sourced from PubChem (CID 19870097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).