tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane

C49H97N3 — CID 159135936

IUPACtert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane
SMILESC.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)c1ccccc1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/2C10H20.C10H14.C9H20N2.C9H19N.CH4/c3*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)10-7-5-4-6-8-10;/h2*9H,4-8H2,1-3H3;4-8H,1-3H3;5-8H2,1-4H3;4-8H2,1-3H3;1H4
InChIKeyKHMKPOYHRYPGOV-UHFFFAOYSA-N
MW728.34 g/mol
LogP14.15
Rot. Bonds

About tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane

tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane (PubChem CID 159135936) has the molecular formula C49H97N3 and a molecular weight of 728.34 g/mol. Its IUPAC name is tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane.

Molecular Properties

Compound Nametert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane
PubChem CID159135936
Molecular FormulaC49H97N3
Molecular Weight728.34 g/mol
Exact Mass727.77
IUPAC Nametert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane
SMILESC.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)c1ccccc1.CN1CCN(C(C)(C)C)CC1
InChIInChI=1S/2C10H20.C10H14.C9H20N2.C9H19N.CH4/c3*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)10-7-5-4-6-8-10;/h2*9H,4-8H2,1-3H3;4-8H,1-3H3;5-8H2,1-4H3;4-8H2,1-3H3;1H4
InChIKeyKHMKPOYHRYPGOV-UHFFFAOYSA-N
XLogP14.15
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.34
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane with MolForge

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Launch Full Analysis

Related Compounds

1-tert-butyl-4-methylpiperazine;4-tert-butyl-1-methylpiperidine;bis(1-tert-butylpiperidine);1-tert-butylpyrrolidine;methane
CID 160676228
1-tert-butylazepane;1-tert-butylazetidine;tert-butylcyclopentane;1-tert-butylpiperidine;ethane
CID 159819553
tert-butylcyclobutane;tert-butylcyclohexane;bis(1-tert-butyl-4-methylpiperazine);2,2-dimethylpropane;ethane;methane;1-methylpiperidine;2-methylpropane;pentane;yttrium(3+)
CID 158133550
tert-butylcyclohexane;4-tert-butyl-1-methylpiperidine
CID 162008931
1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine
CID 156749865
tert-butylbenzene;tert-butylcyclopentane;2,2-dimethylpropane;1H-indene
CID 162275147
1-(1-cyclohexyl-1-phenylethyl)piperidine;1-cyclopentyl-N,N-diethyl-1-phenylethanamine;ethane
CID 171097748
1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine;methane
CID 158280327
1-(1,1-diphenylethyl)-4,7-dimethyl-1,4,7-triazonane
CID 149041478
tert-butylbenzene;cyclohexylbenzene
CID 158089404
tert-butylbenzene;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;2-tert-butyl-4-methylmorpholine;bis(2-tert-butyloxane);3-tert-butyloxetane;2-tert-butyloxolane
CID 167633592
1-tert-butylazetidine;tert-butylbenzene;tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;2-tert-butyl-1,3-dihydroisoindole;2-tert-butyl-3,4-dihydro-1H-isoquinoline;1-tert-butylpiperazine;1-tert-butylpiperidine;1-tert-butylpyrrolidine;1,3-ditert-butylbicyclo[1.1.1]pentane;1,2-ditert-butylcyclopropane;1,4-ditert-butyl-1,4-diazepane;1,4-ditert-butylpiperazine;octadecakis(2,2-dimethylpropane);furan;methane;pyridine;pyrimidine;thiophene
CID 159904368

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane?
The IUPAC name of tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane (CID 159135936) is tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane.
What is the SMILES notation for tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane?
The canonical SMILES for tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane is C.CC(C)(C)C1CCCCC1.CC(C)(C)C1CCCCC1.CC(C)(C)N1CCCCC1.CC(C)(C)c1ccccc1.CN1CCN(C(C)(C)C)CC1.
What is the InChIKey of tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane?
The InChIKey is KHMKPOYHRYPGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20.C10H14.C9H20N2.C9H19N.CH4/c3*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)11-7-5-10(4)6-8-11;1-9(2,3)10-7-5-4-6-8-10;/h2*9H,4-8H2,1-3H3;4-8H,1-3H3;5-8H2,1-4H3;4-8H2,1-3H3;1H4.
What are the key properties of tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane?
tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane has a molecular weight of 728.34 g/mol, XLogP of 14.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;bis(tert-butylcyclohexane);1-tert-butyl-4-methylpiperazine;1-tert-butylpiperidine;methane is sourced from PubChem (CID 159135936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).