hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate

C160H334F2O13 — CID 157337710

IUPAChexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate
SMILESCC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.O.O.O.O.O.O.O.O.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C20H35F.6C20H36.13H2O.11H2/c2*1-14-3-7-16(8-4-14)18-11-12-19(20(21)13-18)17-9-5-15(2)6-10-17;6*1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18;;;;;;;;;;;;;;;;;;;;;;;;/h2*14-20H,3-13H2,1-2H3;6*15-20H,3-14H2,1-2H3;13*1H2;11*1H
InChIKeyLFGPXYNYGIUVKN-UHFFFAOYSA-N
MW2504.41 g/mol
LogP43.44
Rot. Bonds16

About hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate

hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate (PubChem CID 157337710) has the molecular formula C160H334F2O13 and a molecular weight of 2504.41 g/mol. Its IUPAC name is hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate.

Molecular Properties

Compound Namehexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate
PubChem CID157337710
Molecular FormulaC160H334F2O13
Molecular Weight2504.41 g/mol
Exact Mass2502.54
IUPAC Namehexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate
SMILESCC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.O.O.O.O.O.O.O.O.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C20H35F.6C20H36.13H2O.11H2/c2*1-14-3-7-16(8-4-14)18-11-12-19(20(21)13-18)17-9-5-15(2)6-10-17;6*1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18;;;;;;;;;;;;;;;;;;;;;;;;/h2*14-20H,3-13H2,1-2H3;6*15-20H,3-14H2,1-2H3;13*1H2;11*1H
InChIKeyLFGPXYNYGIUVKN-UHFFFAOYSA-N
XLogP43.44
TPSA409.50 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms175
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002504.41
LogP ≤ 543.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate?
The IUPAC name of hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate (CID 157337710) is hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate.
What is the SMILES notation for hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate?
The canonical SMILES for hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate is CC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)C(F)C2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C)CC3)CC2)CC1.O.O.O.O.O.O.O.O.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate?
The InChIKey is LFGPXYNYGIUVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H35F.6C20H36.13H2O.11H2/c2*1-14-3-7-16(8-4-14)18-11-12-19(20(21)13-18)17-9-5-15(2)6-10-17;6*1-15-3-7-17(8-4-15)19-11-13-20(14-12-19)18-9-5-16(2)6-10-18;;;;;;;;;;;;;;;;;;;;;;;;/h2*14-20H,3-13H2,1-2H3;6*15-20H,3-14H2,1-2H3;13*1H2;11*1H.
What are the key properties of hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate?
hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate has a molecular weight of 2504.41 g/mol, XLogP of 43.44, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(1,4-bis(4-methylcyclohexyl)cyclohexane);bis(2-fluoro-1,4-bis(4-methylcyclohexyl)cyclohexane);molecular hydrogen;tridecahydrate is sourced from PubChem (CID 157337710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).