molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate

C76H146F14O8 — CID 158137251

IUPACmolecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate
SMILESCC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)C(F)C2)CC1.CC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)C(F)C2)CC1.CC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)CC2)CC1.O.O.O.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C19H30F4.2C19H31F3.8H2O.4H2/c2*1-11-2-4-12(5-3-11)13-6-7-15(16(20)8-13)14-9-17(21)19(23)18(22)10-14;2*1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-17(20)19(22)18(21)11-16;;;;;;;;;;;;/h2*11-19H,2-10H2,1H3;2*12-19H,2-11H2,1H3;8*1H2;4*1H
InChIKeyREPMYCWULGIWDL-UHFFFAOYSA-N
MW1453.97 g/mol
LogP18.46
Rot. Bonds8

About molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate

molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate (PubChem CID 158137251) has the molecular formula C76H146F14O8 and a molecular weight of 1453.97 g/mol. Its IUPAC name is molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate.

Molecular Properties

Compound Namemolecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate
PubChem CID158137251
Molecular FormulaC76H146F14O8
Molecular Weight1453.97 g/mol
Exact Mass1453.08
IUPAC Namemolecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate
SMILESCC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)C(F)C2)CC1.CC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)C(F)C2)CC1.CC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)CC2)CC1.O.O.O.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/2C19H30F4.2C19H31F3.8H2O.4H2/c2*1-11-2-4-12(5-3-11)13-6-7-15(16(20)8-13)14-9-17(21)19(23)18(22)10-14;2*1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-17(20)19(22)18(21)11-16;;;;;;;;;;;;/h2*11-19H,2-10H2,1H3;2*12-19H,2-11H2,1H3;8*1H2;4*1H
InChIKeyREPMYCWULGIWDL-UHFFFAOYSA-N
XLogP18.46
TPSA252.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001453.97
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate?
The IUPAC name of molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate (CID 158137251) is molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate.
What is the SMILES notation for molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate?
The canonical SMILES for molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate is CC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)C(F)C2)CC1.CC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)C(F)C2)CC1.CC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CC(F)C(F)C(F)C3)CC2)CC1.O.O.O.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate?
The InChIKey is REPMYCWULGIWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H30F4.2C19H31F3.8H2O.4H2/c2*1-11-2-4-12(5-3-11)13-6-7-15(16(20)8-13)14-9-17(21)19(23)18(22)10-14;2*1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-17(20)19(22)18(21)11-16;;;;;;;;;;;;/h2*11-19H,2-10H2,1H3;2*12-19H,2-11H2,1H3;8*1H2;4*1H.
What are the key properties of molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate?
molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate has a molecular weight of 1453.97 g/mol, XLogP of 18.46, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;bis(1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);bis(1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);octahydrate is sourced from PubChem (CID 158137251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).