butan-2-yliminotantalum;ethane;bis(methylcyclohexane)

C20H40NTa-3 — CID 162492299

IUPACbutan-2-yliminotantalum;ethane;bis(methylcyclohexane)
SMILESCC1CC[CH-]CC1.CC1CC[CH-]CC1.CCC(C)N=[Ta].[CH2-]C
InChIInChI=1S/2C7H13.C4H9N.C2H5.Ta/c2*1-7-5-3-2-4-6-7;1-3-4(2)5;1-2;/h2*2,7H,3-6H2,1H3;4H,3H2,1-2H3;1H2,2H3;/q2*-1;;-1;
InChIKeyJQFPCUMYQAPBAP-UHFFFAOYSA-N
MW475.50 g/mol
LogP7.16
Rot. Bonds2

About butan-2-yliminotantalum;ethane;bis(methylcyclohexane)

butan-2-yliminotantalum;ethane;bis(methylcyclohexane) (PubChem CID 162492299) has the molecular formula C20H40NTa-3 and a molecular weight of 475.50 g/mol. Its IUPAC name is butan-2-yliminotantalum;ethane;bis(methylcyclohexane).

Molecular Properties

Compound Namebutan-2-yliminotantalum;ethane;bis(methylcyclohexane)
PubChem CID162492299
Molecular FormulaC20H40NTa-3
Molecular Weight475.50 g/mol
Exact Mass475.27
IUPAC Namebutan-2-yliminotantalum;ethane;bis(methylcyclohexane)
SMILESCC1CC[CH-]CC1.CC1CC[CH-]CC1.CCC(C)N=[Ta].[CH2-]C
InChIInChI=1S/2C7H13.C4H9N.C2H5.Ta/c2*1-7-5-3-2-4-6-7;1-3-4(2)5;1-2;/h2*2,7H,3-6H2,1H3;4H,3H2,1-2H3;1H2,2H3;/q2*-1;;-1;
InChIKeyJQFPCUMYQAPBAP-UHFFFAOYSA-N
XLogP7.16
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 ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze butan-2-yliminotantalum;ethane;bis(methylcyclohexane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-2-yliminotantalum;carbanide;bis(methylcyclohexane)
CID 162492307
cyclohexane;ethane;2-methylbutan-2-yliminotantalum;methylcyclohexane
CID 162492242
tert-butyliminoniobium;cyclohexane;ethane;methylcyclohexane
CID 162492427
carbanide;2-methylbutan-2-yliminoniobium;bis(methylcyclohexane)
CID 162492282
bromozinc(1+);methylcyclohexane
CID 133144590
2-methylbutane;methylcyclobutane
CID 57473841
1-butan-2-yl-4-methylcyclohexane
CID 20676481
cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
CID 162492279
cyclohexane;1,3-dimethylcyclohexane;ethane;2-methylbutan-2-yliminotantalum
CID 162492324
1,4-dimethylcyclohexane;3-methylpentane;propane
CID 91316763
1-cyclohexyl-4-methylcyclohexane;methylcyclohexane;tungsten;uranium(2+)
CID 59386265
propan-2-ylcyclohexane
CID 140720710

Frequently Asked Questions

What is the IUPAC name of butan-2-yliminotantalum;ethane;bis(methylcyclohexane)?
The IUPAC name of butan-2-yliminotantalum;ethane;bis(methylcyclohexane) (CID 162492299) is butan-2-yliminotantalum;ethane;bis(methylcyclohexane).
What is the SMILES notation for butan-2-yliminotantalum;ethane;bis(methylcyclohexane)?
The canonical SMILES for butan-2-yliminotantalum;ethane;bis(methylcyclohexane) is CC1CC[CH-]CC1.CC1CC[CH-]CC1.CCC(C)N=[Ta].[CH2-]C.
What is the InChIKey of butan-2-yliminotantalum;ethane;bis(methylcyclohexane)?
The InChIKey is JQFPCUMYQAPBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13.C4H9N.C2H5.Ta/c2*1-7-5-3-2-4-6-7;1-3-4(2)5;1-2;/h2*2,7H,3-6H2,1H3;4H,3H2,1-2H3;1H2,2H3;/q2*-1;;-1;.
What are the key properties of butan-2-yliminotantalum;ethane;bis(methylcyclohexane)?
butan-2-yliminotantalum;ethane;bis(methylcyclohexane) has a molecular weight of 475.50 g/mol, XLogP of 7.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yliminotantalum;ethane;bis(methylcyclohexane) is sourced from PubChem (CID 162492299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).