bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)

C22H46Zr+2 — CID 23232814

IUPACbis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)
SMILESCCCCC1CCC(C)C1.CCCCC1CCC(C)C1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/2C10H20.2CH3.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*9-10H,3-8H2,1-2H3;2*1H3;/q;;2*-1;+4
InChIKeyOZSAXPPFHPEPPO-UHFFFAOYSA-N
MW401.83 g/mol
LogP8.12
Rot. Bonds6

About bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)

bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+) (PubChem CID 23232814) has the molecular formula C22H46Zr+2 and a molecular weight of 401.83 g/mol. Its IUPAC name is bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+).

Molecular Properties

Compound Namebis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)
PubChem CID23232814
Molecular FormulaC22H46Zr+2
Molecular Weight401.83 g/mol
Exact Mass400.26
IUPAC Namebis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)
SMILESCCCCC1CCC(C)C1.CCCCC1CCC(C)C1.[CH3-].[CH3-].[Zr+4]
InChIInChI=1S/2C10H20.2CH3.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*9-10H,3-8H2,1-2H3;2*1H3;/q;;2*-1;+4
InChIKeyOZSAXPPFHPEPPO-UHFFFAOYSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.83
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+) 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

bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen
CID 162291170
butylcyclopentane;1-butyl-3-methylcyclopentane;carbanide;dichlorozirconium(2+)
CID 162291172
cis-(1R,3S)-1-methyl-3-propylcyclopentane
CID 59954450
3-butyl-N,6-dimethylcycloheptan-1-amine
CID 170365607
1-(4-butyloctyl)-3-methylcyclopentane
CID 123934919
1-methyl-3-octylcyclohexane
CID 54298070
1-methyl-3-octadecylcyclohexane
CID 175465709
1-hexyl-3,9-dimethylcyclononadecane
CID 59972329
1-butyl-4-methylcyclooctane
CID 123623113
1-bromo-3-butylcyclopentane
CID 64508261
[(1R,3S)-3-butylcyclopentyl]methanamine
CID 70345503
trans-(1R,3R)-1-ethyl-3-methylcyclopentane
CID 6432281

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)?
The IUPAC name of bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+) (CID 23232814) is bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+).
What is the SMILES notation for bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)?
The canonical SMILES for bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+) is CCCCC1CCC(C)C1.CCCCC1CCC(C)C1.[CH3-].[CH3-].[Zr+4].
What is the InChIKey of bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)?
The InChIKey is OZSAXPPFHPEPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H20.2CH3.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*9-10H,3-8H2,1-2H3;2*1H3;/q;;2*-1;+4.
What are the key properties of bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)?
bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+) has a molecular weight of 401.83 g/mol, XLogP of 8.12, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+) is sourced from PubChem (CID 23232814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).