tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate

C104H212F4O12 — CID 157478237

IUPACtetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate
SMILESCC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.O.O.O.O.O.O.O.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/4C26H45F.12H2O.4H2/c4*1-18-3-7-20(8-4-18)21-11-13-22(14-12-21)24-15-16-25(26(27)17-24)23-9-5-19(2)6-10-23;;;;;;;;;;;;;;;;/h4*18-26H,3-17H2,1-2H3;12*1H2;4*1H
InChIKeyDRPUVEMUCIAMBJ-UHFFFAOYSA-N
MW1730.82 g/mol
LogP23.89
Rot. Bonds12

About tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate

tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate (PubChem CID 157478237) has the molecular formula C104H212F4O12 and a molecular weight of 1730.82 g/mol. Its IUPAC name is tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate.

Molecular Properties

Compound Nametetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate
PubChem CID157478237
Molecular FormulaC104H212F4O12
Molecular Weight1730.82 g/mol
Exact Mass1729.59
IUPAC Nametetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate
SMILESCC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.O.O.O.O.O.O.O.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/4C26H45F.12H2O.4H2/c4*1-18-3-7-20(8-4-18)21-11-13-22(14-12-21)24-15-16-25(26(27)17-24)23-9-5-19(2)6-10-23;;;;;;;;;;;;;;;;/h4*18-26H,3-17H2,1-2H3;12*1H2;4*1H
InChIKeyDRPUVEMUCIAMBJ-UHFFFAOYSA-N
XLogP23.89
TPSA378.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001730.82
LogP ≤ 523.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate?
The IUPAC name of tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate (CID 157478237) is tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate.
What is the SMILES notation for tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate?
The canonical SMILES for tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate is CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.CC1CCC(C2CCC(C3CCC(C4CCC(C)CC4)C(F)C3)CC2)CC1.O.O.O.O.O.O.O.O.O.O.O.O.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate?
The InChIKey is DRPUVEMUCIAMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C26H45F.12H2O.4H2/c4*1-18-3-7-20(8-4-18)21-11-13-22(14-12-21)24-15-16-25(26(27)17-24)23-9-5-19(2)6-10-23;;;;;;;;;;;;;;;;/h4*18-26H,3-17H2,1-2H3;12*1H2;4*1H.
What are the key properties of tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate?
tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate has a molecular weight of 1730.82 g/mol, XLogP of 23.89, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-fluoro-1-(4-methylcyclohexyl)-4-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexane);molecular hydrogen;dodecahydrate is sourced from PubChem (CID 157478237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).