cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum

C21H42NTa-3 — CID 162492324

IUPACcyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
SMILESCC1C[CH-]CC(C)C1.CCC(C)(C)N=[Ta].[CH-]1CCCCC1.[CH2-]C
InChIInChI=1S/C8H15.C6H11.C5H11N.C2H5.Ta/c1-7-4-3-5-8(2)6-7;1-2-4-6-5-3-1;1-4-5(2,3)6;1-2;/h3,7-8H,4-6H2,1-2H3;1H,2-6H2;4H2,1-3H3;1H2,2H3;/q2*-1;;-1;
InChIKeyQUMXYHOQTHUVAS-UHFFFAOYSA-N
MW489.52 g/mol
LogP7.55
Rot. Bonds2

About cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum

cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum (PubChem CID 162492324) has the molecular formula C21H42NTa-3 and a molecular weight of 489.52 g/mol. Its IUPAC name is cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum.

Molecular Properties

Compound Namecyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
PubChem CID162492324
Molecular FormulaC21H42NTa-3
Molecular Weight489.52 g/mol
Exact Mass489.28
IUPAC Namecyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
SMILESCC1C[CH-]CC(C)C1.CCC(C)(C)N=[Ta].[CH-]1CCCCC1.[CH2-]C
InChIInChI=1S/C8H15.C6H11.C5H11N.C2H5.Ta/c1-7-4-3-5-8(2)6-7;1-2-4-6-5-3-1;1-4-5(2,3)6;1-2;/h3,7-8H,4-6H2,1-2H3;1H,2-6H2;4H2,1-3H3;1H2,2H3;/q2*-1;;-1;
InChIKeyQUMXYHOQTHUVAS-UHFFFAOYSA-N
XLogP7.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum
CID 162492377
cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane
CID 162492242
cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
CID 162492279
cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum
CID 162492404
tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane
CID 162492425
carbanide;2-methylbutan-2-yliminoniobium;bis(methylcyclohexane)
CID 162492282
carbanide;cyclohexane;1,3-diethylcyclohexane;2-methylbutan-2-yliminoniobium
CID 162492397
butan-2-yliminotantalum;ethane;bis(methylcyclohexane)
CID 162492299
methylcyclohexane;rhenium
CID 164573339
lithium;sodium;butane;cyclohexane
CID 173047102
butan-2-yliminotantalum;carbanide;bis(methylcyclohexane)
CID 162492307
carbanide;cyclohexane;tungsten(2+);yttrium
CID 59233956

Frequently Asked Questions

What is the IUPAC name of cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum?
The IUPAC name of cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum (CID 162492324) is cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum.
What is the SMILES notation for cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum?
The canonical SMILES for cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum is CC1C[CH-]CC(C)C1.CCC(C)(C)N=[Ta].[CH-]1CCCCC1.[CH2-]C.
What is the InChIKey of cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum?
The InChIKey is QUMXYHOQTHUVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15.C6H11.C5H11N.C2H5.Ta/c1-7-4-3-5-8(2)6-7;1-2-4-6-5-3-1;1-4-5(2,3)6;1-2;/h3,7-8H,4-6H2,1-2H3;1H,2-6H2;4H2,1-3H3;1H2,2H3;/q2*-1;;-1;.
What are the key properties of cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum?
cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum has a molecular weight of 489.52 g/mol, XLogP of 7.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum is sourced from PubChem (CID 162492324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).