tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene)

C50H96 — CID 160768491

IUPACtetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene)
SMILESC.C.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.[H][H].[H][H]
InChIInChI=1S/4C8H16.2C8H10.2CH4.2H2/c6*1-7-3-5-8(2)6-4-7;;;;/h4*7-8H,3-6H2,1-2H3;2*3-6H,1-2H3;2*1H4;2*1H
InChIKeyRYZQXIOIFDGIGC-UHFFFAOYSA-N
MW697.32 g/mol
LogP17.70
Rot. Bonds

About tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene)

tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene) (PubChem CID 160768491) has the molecular formula C50H96 and a molecular weight of 697.32 g/mol. Its IUPAC name is tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene).

Molecular Properties

Compound Nametetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene)
PubChem CID160768491
Molecular FormulaC50H96
Molecular Weight697.32 g/mol
Exact Mass696.75
IUPAC Nametetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene)
SMILESC.C.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.[H][H].[H][H]
InChIInChI=1S/4C8H16.2C8H10.2CH4.2H2/c6*1-7-3-5-8(2)6-4-7;;;;/h4*7-8H,3-6H2,1-2H3;2*3-6H,1-2H3;2*1H4;2*1H
InChIKeyRYZQXIOIFDGIGC-UHFFFAOYSA-N
XLogP17.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.32
LogP ≤ 517.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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CID 634081
(trans(trans))-4-(4-Pentylcyclohexyl)-4'-(4-propylcyclohexyl)biphenyl
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Frequently Asked Questions

What is the IUPAC name of tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene)?
The IUPAC name of tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene) (CID 160768491) is tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene).
What is the SMILES notation for tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene)?
The canonical SMILES for tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene) is C.C.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.CC1CCC(C)CC1.Cc1ccc(C)cc1.Cc1ccc(C)cc1.[H][H].[H][H].
What is the InChIKey of tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene)?
The InChIKey is RYZQXIOIFDGIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H16.2C8H10.2CH4.2H2/c6*1-7-3-5-8(2)6-4-7;;;;/h4*7-8H,3-6H2,1-2H3;2*3-6H,1-2H3;2*1H4;2*1H.
What are the key properties of tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene)?
tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene) has a molecular weight of 697.32 g/mol, XLogP of 17.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1,4-dimethylcyclohexane);methane;molecular hydrogen;bis(1,4-xylene) is sourced from PubChem (CID 160768491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).