bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen

C22H48Cl2Zr — CID 162291170

IUPACbis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen
SMILESCCCCC1CCC(C)C1.CCCCC1CCC(C)C1.Cl[Zr+2]Cl.[CH3-].[CH3-].[H][H]
InChIInChI=1S/2C10H20.2CH3.2ClH.Zr.H2/c2*1-3-4-5-10-7-6-9(2)8-10;;;;;;/h2*9-10H,3-8H2,1-2H3;2*1H3;2*1H;;1H/q;;2*-1;;;+4;/p-2
InChIKeyKMXUGQBPEZKBBT-UHFFFAOYSA-L
MW474.76 g/mol
LogP9.75
Rot. Bonds6

About bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen

bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen (PubChem CID 162291170) has the molecular formula C22H48Cl2Zr and a molecular weight of 474.76 g/mol. Its IUPAC name is bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen.

Molecular Properties

Compound Namebis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen
PubChem CID162291170
Molecular FormulaC22H48Cl2Zr
Molecular Weight474.76 g/mol
Exact Mass472.22
IUPAC Namebis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen
SMILESCCCCC1CCC(C)C1.CCCCC1CCC(C)C1.Cl[Zr+2]Cl.[CH3-].[CH3-].[H][H]
InChIInChI=1S/2C10H20.2CH3.2ClH.Zr.H2/c2*1-3-4-5-10-7-6-9(2)8-10;;;;;;/h2*9-10H,3-8H2,1-2H3;2*1H3;2*1H;;1H/q;;2*-1;;;+4;/p-2
InChIKeyKMXUGQBPEZKBBT-UHFFFAOYSA-L
XLogP9.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.76
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

butylcyclopentane;1-butyl-3-methylcyclopentane;carbanide;dichlorozirconium(2+)
CID 162291172
bis(1-butyl-3-methylcyclopentane);carbanide;zirconium(4+)
CID 23232814
1-(4-butyloctyl)-3-methylcyclopentane
CID 123934919
bis(3-butylcyclopentyl)-dimethylsilane;carbanide;dichlorozirconium(2+)
CID 162291249
cis-(1R,3S)-1-methyl-3-propylcyclopentane
CID 59954450
3-butyl-N,6-dimethylcycloheptan-1-amine
CID 170365607
1,3-dipentylcyclohexane;methane;1-methyl-3-nonylcyclohexane;molecular hydrogen
CID 158750937
1-butyl-3-methyl-5-(2,3,4,6-tetramethylheptyl)cycloheptane
CID 123766099
1-methyl-3-octadecylcyclohexane
CID 175465709
1-methyl-3-octylcyclohexane
CID 54298070
carbanide;dichlorozirconium(2+);bis(heptylcyclopentane)
CID 162290746
1-hexyl-3,9-dimethylcyclononadecane
CID 59972329

Frequently Asked Questions

What is the IUPAC name of bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen?
The IUPAC name of bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen (CID 162291170) is bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen.
What is the SMILES notation for bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen?
The canonical SMILES for bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen is CCCCC1CCC(C)C1.CCCCC1CCC(C)C1.Cl[Zr+2]Cl.[CH3-].[CH3-].[H][H].
What is the InChIKey of bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen?
The InChIKey is KMXUGQBPEZKBBT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H20.2CH3.2ClH.Zr.H2/c2*1-3-4-5-10-7-6-9(2)8-10;;;;;;/h2*9-10H,3-8H2,1-2H3;2*1H3;2*1H;;1H/q;;2*-1;;;+4;/p-2.
What are the key properties of bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen?
bis(1-butyl-3-methylcyclopentane);carbanide;dichlorozirconium(2+);molecular hydrogen has a molecular weight of 474.76 g/mol, XLogP of 9.75, 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;dichlorozirconium(2+);molecular hydrogen is sourced from PubChem (CID 162291170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).