bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum

C19H38NTa-3 — CID 162492377

IUPACbis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum
SMILESCCC(C)(C)N=[Ta].[CH-]1CCCCC1.[CH-]1CCCCC1.[CH2-]C
InChIInChI=1S/2C6H11.C5H11N.C2H5.Ta/c2*1-2-4-6-5-3-1;1-4-5(2,3)6;1-2;/h2*1H,2-6H2;4H2,1-3H3;1H2,2H3;/q2*-1;;-1;
InChIKeyDULDZASRQWDLFU-UHFFFAOYSA-N
MW461.47 g/mol
LogP7.06
Rot. Bonds2

About bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum

bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum (PubChem CID 162492377) has the molecular formula C19H38NTa-3 and a molecular weight of 461.47 g/mol. Its IUPAC name is bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum.

Molecular Properties

Compound Namebis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum
PubChem CID162492377
Molecular FormulaC19H38NTa-3
Molecular Weight461.47 g/mol
Exact Mass461.25
IUPAC Namebis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum
SMILESCCC(C)(C)N=[Ta].[CH-]1CCCCC1.[CH-]1CCCCC1.[CH2-]C
InChIInChI=1S/2C6H11.C5H11N.C2H5.Ta/c2*1-2-4-6-5-3-1;1-4-5(2,3)6;1-2;/h2*1H,2-6H2;4H2,1-3H3;1H2,2H3;/q2*-1;;-1;
InChIKeyDULDZASRQWDLFU-UHFFFAOYSA-N
XLogP7.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.47
LogP ≤ 57.06
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;2-methylbutan-2-yliminotantalum;methylcyclohexane
CID 162492242
cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
CID 162492279
cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
CID 162492324
cyclohexane;ethane;1-ethyl-3-methylcyclohexane;2-methylbutan-2-yliminotantalum
CID 162492404
tert-butyliminotantalum;cyclohexane;ethane;1-ethyl-3-methylcyclohexane
CID 162492425
carbanide;cyclohexane;1,3-diethylcyclohexane;2-methylbutan-2-yliminoniobium
CID 162492397
lithium;sodium;butane;cyclohexane
CID 173047102
carbanide;2-methylbutan-2-yliminoniobium;bis(methylcyclohexane)
CID 162492282
tert-butyliminoniobium;cyclohexane;ethane;methylcyclohexane
CID 162492427
cyclohexane;holmium
CID 176977160
cyclohexane;ethanone;tungsten(2+)
CID 59636637
tris(cyclohexane);palladium;phosphane
CID 174465923

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum?
The IUPAC name of bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum (CID 162492377) is bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum.
What is the SMILES notation for bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum?
The canonical SMILES for bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum is CCC(C)(C)N=[Ta].[CH-]1CCCCC1.[CH-]1CCCCC1.[CH2-]C.
What is the InChIKey of bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum?
The InChIKey is DULDZASRQWDLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H11.C5H11N.C2H5.Ta/c2*1-2-4-6-5-3-1;1-4-5(2,3)6;1-2;/h2*1H,2-6H2;4H2,1-3H3;1H2,2H3;/q2*-1;;-1;.
What are the key properties of bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum?
bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum has a molecular weight of 461.47 g/mol, XLogP of 7.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexane);ethane;2-methylbutan-2-yliminotantalum is sourced from PubChem (CID 162492377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).