1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)

C52H108N4 — CID 165100869

IUPAC1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)
SMILESCC(C)(C)C1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C14H28.2C13H27N.C12H26N2/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;2*1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h11-12H,7-10H2,1-6H3;2*11H,7-10H2,1-6H3;7-10H2,1-6H3
InChIKeyYHJOEZYVSBJYDT-UHFFFAOYSA-N
MW789.46 g/mol
LogP14.17
Rot. Bonds

About 1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)

1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine) (PubChem CID 165100869) has the molecular formula C52H108N4 and a molecular weight of 789.46 g/mol. Its IUPAC name is 1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine).

Molecular Properties

Compound Name1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)
PubChem CID165100869
Molecular FormulaC52H108N4
Molecular Weight789.46 g/mol
Exact Mass788.86
IUPAC Name1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)
SMILESCC(C)(C)C1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C14H28.2C13H27N.C12H26N2/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;2*1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h11-12H,7-10H2,1-6H3;2*11H,7-10H2,1-6H3;7-10H2,1-6H3
InChIKeyYHJOEZYVSBJYDT-UHFFFAOYSA-N
XLogP14.17
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.46
LogP ≤ 514.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine) with MolForge

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Related Compounds

1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;1,3-ditert-butylpyrrolidine;methane
CID 159756767
1-tert-butyl-4-[(4-tert-butylpiperidin-1-yl)methyl]piperazine
CID 134335583
(3R)-1-tert-butyl-3-methylcyclopentane;1,3-ditert-butylazetidine;1,4-ditert-butylpiperazine;1,4-ditert-butylpiperidine;ethane
CID 165073914
1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 160676228
4-tert-butyl-1-(2,3,3-trimethylbutan-2-yl)piperidine
CID 58465365
1,4-ditert-butyl-2,2,3-trideuteriopiperidine
CID 176728380
1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane
CID 159702523
1-tert-butylazepane;1-tert-butylazetidine;tert-butylcyclopentane;1-tert-butylpiperidine;ethane
CID 159819553
4-tert-butyl-1-[[(3S)-1-tert-butylpyrrolidin-3-yl]methyl]piperidine
CID 156551026
4-tert-butyl-N-(1-tert-butylpiperidin-4-yl)-N-methylpiperidine-1-carboxamide
CID 176630030
1-tert-butylpiperidine;4-tert-butylpiperidine
CID 161268156
1,4-ditert-butyl-2,2,6,6-tetradeuteriopiperidine
CID 153470715

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)?
The IUPAC name of 1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine) (CID 165100869) is 1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine).
What is the SMILES notation for 1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)?
The canonical SMILES for 1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine) is CC(C)(C)C1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)C1CCN(C(C)(C)C)CC1.CC(C)(C)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)?
The InChIKey is YHJOEZYVSBJYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28.2C13H27N.C12H26N2/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;2*1-12(2,3)11-7-9-14(10-8-11)13(4,5)6;1-11(2,3)13-7-9-14(10-8-13)12(4,5)6/h11-12H,7-10H2,1-6H3;2*11H,7-10H2,1-6H3;7-10H2,1-6H3.
What are the key properties of 1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)?
1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine) has a molecular weight of 789.46 g/mol, XLogP of 14.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylcyclohexane;1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine) is sourced from PubChem (CID 165100869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).