tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane

C21H42NTa-3 — CID 162492425

IUPACtert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane
SMILESCC(C)(C)N=[Ta].CCC1[CH-]C(C)CCC1.[CH-]1CCCCC1.[CH2-]C
InChIInChI=1S/C9H17.C6H11.C4H9N.C2H5.Ta/c1-3-9-6-4-5-8(2)7-9;1-2-4-6-5-3-1;1-4(2,3)5;1-2;/h7-9H,3-6H2,1-2H3;1H,2-6H2;1-3H3;1H2,2H3;/q2*-1;;-1;
InChIKeyHHGIMCIPRSMCJU-UHFFFAOYSA-N
MW489.52 g/mol
LogP7.55
Rot. Bonds1

About tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane

tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane (PubChem CID 162492425) has the molecular formula C21H42NTa-3 and a molecular weight of 489.52 g/mol. Its IUPAC name is tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane.

Molecular Properties

Compound Nametert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane
PubChem CID162492425
Molecular FormulaC21H42NTa-3
Molecular Weight489.52 g/mol
Exact Mass489.28
IUPAC Nametert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane
SMILESCC(C)(C)N=[Ta].CCC1[CH-]C(C)CCC1.[CH-]1CCCCC1.[CH2-]C
InChIInChI=1S/C9H17.C6H11.C4H9N.C2H5.Ta/c1-3-9-6-4-5-8(2)7-9;1-2-4-6-5-3-1;1-4(2,3)5;1-2;/h7-9H,3-6H2,1-2H3;1H,2-6H2;1-3H3;1H2,2H3;/q2*-1;;-1;
InChIKeyHHGIMCIPRSMCJU-UHFFFAOYSA-N
XLogP7.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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

cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum
CID 162492404
cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
CID 162492279
carbanide;cyclohexane;1,3-diethylcyclohexane;2-methylbutan-2-yliminoniobium
CID 162492397
cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane
CID 162492242
bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum
CID 162492377
cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
CID 162492324
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
carbanide;2-methylbutan-2-yliminoniobium;bis(methylcyclohexane)
CID 162492282
cyclohexane;holmium
CID 176977160

Frequently Asked Questions

What is the IUPAC name of tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane?
The IUPAC name of tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane (CID 162492425) is tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane.
What is the SMILES notation for tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane?
The canonical SMILES for tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane is CC(C)(C)N=[Ta].CCC1[CH-]C(C)CCC1.[CH-]1CCCCC1.[CH2-]C.
What is the InChIKey of tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane?
The InChIKey is HHGIMCIPRSMCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17.C6H11.C4H9N.C2H5.Ta/c1-3-9-6-4-5-8(2)7-9;1-2-4-6-5-3-1;1-4(2,3)5;1-2;/h7-9H,3-6H2,1-2H3;1H,2-6H2;1-3H3;1H2,2H3;/q2*-1;;-1;.
What are the key properties of tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane?
tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane has a molecular weight of 489.52 g/mol, XLogP of 7.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane is sourced from PubChem (CID 162492425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).