cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane

C20H40NTa-3 — CID 162492242

IUPACcyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane
SMILESCC1CC[CH-]CC1.CCC(C)(C)N=[Ta].[CH-]1CCCCC1.[CH2-]C
InChIInChI=1S/C7H13.C6H11.C5H11N.C2H5.Ta/c1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-4-5(2,3)6;1-2;/h2,7H,3-6H2,1H3;1H,2-6H2;4H2,1-3H3;1H2,2H3;/q2*-1;;-1;
InChIKeyZHDQPXMTPULTHC-UHFFFAOYSA-N
MW475.50 g/mol
LogP7.30
Rot. Bonds2

About cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane

cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane (PubChem CID 162492242) has the molecular formula C20H40NTa-3 and a molecular weight of 475.50 g/mol. Its IUPAC name is cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane.

Molecular Properties

Compound Namecyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane
PubChem CID162492242
Molecular FormulaC20H40NTa-3
Molecular Weight475.50 g/mol
Exact Mass475.27
IUPAC Namecyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane
SMILESCC1CC[CH-]CC1.CCC(C)(C)N=[Ta].[CH-]1CCCCC1.[CH2-]C
InChIInChI=1S/C7H13.C6H11.C5H11N.C2H5.Ta/c1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-4-5(2,3)6;1-2;/h2,7H,3-6H2,1H3;1H,2-6H2;4H2,1-3H3;1H2,2H3;/q2*-1;;-1;
InChIKeyZHDQPXMTPULTHC-UHFFFAOYSA-N
XLogP7.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 57.30
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;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
CID 162492324
cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
CID 162492279
cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum
CID 162492404
tert-butyliminoniobium;cyclohexane;ethane;methylcyclohexane
CID 162492427
carbanide;2-methylbutan-2-yliminoniobium;bis(methylcyclohexane)
CID 162492282
butan-2-yliminotantalum;ethane;bis(methylcyclohexane)
CID 162492299
tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane
CID 162492425
butan-2-yliminotantalum;carbanide;bis(methylcyclohexane)
CID 162492307
carbanide;cyclohexane;1,3-diethylcyclohexane;2-methylbutan-2-yliminoniobium
CID 162492397
bromozinc(1+);methylcyclohexane
CID 133144590
lithium;sodium;butane;cyclohexane
CID 173047102

Frequently Asked Questions

What is the IUPAC name of cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane?
The IUPAC name of cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane (CID 162492242) is cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane.
What is the SMILES notation for cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane?
The canonical SMILES for cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane is CC1CC[CH-]CC1.CCC(C)(C)N=[Ta].[CH-]1CCCCC1.[CH2-]C.
What is the InChIKey of cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane?
The InChIKey is ZHDQPXMTPULTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13.C6H11.C5H11N.C2H5.Ta/c1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;1-4-5(2,3)6;1-2;/h2,7H,3-6H2,1H3;1H,2-6H2;4H2,1-3H3;1H2,2H3;/q2*-1;;-1;.
What are the key properties of cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane?
cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane has a molecular weight of 475.50 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane is sourced from PubChem (CID 162492242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).