cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum

C22H44NTa-3 — CID 162492404

IUPACcyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum
SMILESCCC(C)(C)N=[Ta].CCC1[CH-]C(C)CCC1.[CH-]1CCCCC1.[CH2-]C
InChIInChI=1S/C9H17.C6H11.C5H11N.C2H5.Ta/c1-3-9-6-4-5-8(2)7-9;1-2-4-6-5-3-1;1-4-5(2,3)6;1-2;/h7-9H,3-6H2,1-2H3;1H,2-6H2;4H2,1-3H3;1H2,2H3;/q2*-1;;-1;
InChIKeyJBIYTYRIYBDNDT-UHFFFAOYSA-N
MW503.55 g/mol
LogP7.94
Rot. Bonds3

About cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum

cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum (PubChem CID 162492404) has the molecular formula C22H44NTa-3 and a molecular weight of 503.55 g/mol. Its IUPAC name is cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum.

Molecular Properties

Compound Namecyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum
PubChem CID162492404
Molecular FormulaC22H44NTa-3
Molecular Weight503.55 g/mol
Exact Mass503.30
IUPAC Namecyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum
SMILESCCC(C)(C)N=[Ta].CCC1[CH-]C(C)CCC1.[CH-]1CCCCC1.[CH2-]C
InChIInChI=1S/C9H17.C6H11.C5H11N.C2H5.Ta/c1-3-9-6-4-5-8(2)7-9;1-2-4-6-5-3-1;1-4-5(2,3)6;1-2;/h7-9H,3-6H2,1-2H3;1H,2-6H2;4H2,1-3H3;1H2,2H3;/q2*-1;;-1;
InChIKeyJBIYTYRIYBDNDT-UHFFFAOYSA-N
XLogP7.94
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.55
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum with MolForge

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Related Compounds

tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane
CID 162492425
cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
CID 162492279
bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum
CID 162492377
cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane
CID 162492242
carbanide;cyclohexane;1,3-diethylcyclohexane;2-methylbutan-2-yliminoniobium
CID 162492397
cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
CID 162492324
carbanide;2-methylbutan-2-yliminoniobium;bis(methylcyclohexane)
CID 162492282
butan-2-yliminotantalum;ethane;bis(methylcyclohexane)
CID 162492299
lithium;sodium;butane;cyclohexane
CID 173047102
butan-2-yliminotantalum;carbanide;bis(methylcyclohexane)
CID 162492307
carbanide;cyclohexane;tungsten(2+);yttrium
CID 59233956
cyclohexane;holmium
CID 176977160

Frequently Asked Questions

What is the IUPAC name of cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum?
The IUPAC name of cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum (CID 162492404) is cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum.
What is the SMILES notation for cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum?
The canonical SMILES for cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum is CCC(C)(C)N=[Ta].CCC1[CH-]C(C)CCC1.[CH-]1CCCCC1.[CH2-]C.
What is the InChIKey of cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum?
The InChIKey is JBIYTYRIYBDNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17.C6H11.C5H11N.C2H5.Ta/c1-3-9-6-4-5-8(2)7-9;1-2-4-6-5-3-1;1-4-5(2,3)6;1-2;/h7-9H,3-6H2,1-2H3;1H,2-6H2;4H2,1-3H3;1H2,2H3;/q2*-1;;-1;.
What are the key properties of cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum?
cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum has a molecular weight of 503.55 g/mol, XLogP of 7.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum is sourced from PubChem (CID 162492404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).