carbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride

C21H32Cl2Zr-4 — CID 87108285

IUPACcarbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride
SMILESCC1=[C-]CC=C1C.CC1=[C-]CC=C1C.[CH-]1CCCCC1.[CH3-].[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C7H9.C6H11.CH3.2ClH.Zr/c2*1-6-4-3-5-7(6)2;1-2-4-6-5-3-1;;;;/h2*4H,3H2,1-2H3;1H,2-6H2;1H3;2*1H;/q4*-1;;;+2/p-2
InChIKeyQHZMVJWPMASKBD-UHFFFAOYSA-L
MW446.62 g/mol
LogP0.78
Rot. Bonds

About carbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride

carbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride (PubChem CID 87108285) has the molecular formula C21H32Cl2Zr-4 and a molecular weight of 446.62 g/mol. Its IUPAC name is carbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride.

Molecular Properties

Compound Namecarbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride
PubChem CID87108285
Molecular FormulaC21H32Cl2Zr-4
Molecular Weight446.62 g/mol
Exact Mass444.10
IUPAC Namecarbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride
SMILESCC1=[C-]CC=C1C.CC1=[C-]CC=C1C.[CH-]1CCCCC1.[CH3-].[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C7H9.C6H11.CH3.2ClH.Zr/c2*1-6-4-3-5-7(6)2;1-2-4-6-5-3-1;;;;/h2*4H,3H2,1-2H3;1H,2-6H2;1H3;2*1H;/q4*-1;;;+2/p-2
InChIKeyQHZMVJWPMASKBD-UHFFFAOYSA-L
XLogP0.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.62
LogP ≤ 50.78
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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Frequently Asked Questions

What is the IUPAC name of carbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride?
The IUPAC name of carbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride (CID 87108285) is carbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride.
What is the SMILES notation for carbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride?
The canonical SMILES for carbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride is CC1=[C-]CC=C1C.CC1=[C-]CC=C1C.[CH-]1CCCCC1.[CH3-].[Cl-].[Cl-].[Zr+2].
What is the InChIKey of carbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride?
The InChIKey is QHZMVJWPMASKBD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H9.C6H11.CH3.2ClH.Zr/c2*1-6-4-3-5-7(6)2;1-2-4-6-5-3-1;;;;/h2*4H,3H2,1-2H3;1H,2-6H2;1H3;2*1H;/q4*-1;;;+2/p-2.
What are the key properties of carbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride?
carbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride has a molecular weight of 446.62 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;cyclohexane;bis(2,3-dimethylcyclopenta-1,3-diene);zirconium(2+);dichloride is sourced from PubChem (CID 87108285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).