1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride

C13H19Cl2Zr — CID 87368864

IUPAC1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride
SMILESCC1=[C-]C(C2(C)CCCCC2)=CC1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C13H19.2ClH.Zr/c1-11-6-7-12(10-11)13(2)8-4-3-5-9-13;;;/h7H,3-6,8-9H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyNRFRCSLMVICQFL-UHFFFAOYSA-L
MW337.43 g/mol
LogP-1.96
Rot. Bonds1

About 1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride

1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride (PubChem CID 87368864) has the molecular formula C13H19Cl2Zr and a molecular weight of 337.43 g/mol. Its IUPAC name is 1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride.

Molecular Properties

Compound Name1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride
PubChem CID87368864
Molecular FormulaC13H19Cl2Zr
Molecular Weight337.43 g/mol
Exact Mass334.99
IUPAC Name1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride
SMILESCC1=[C-]C(C2(C)CCCCC2)=CC1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C13H19.2ClH.Zr/c1-11-6-7-12(10-11)13(2)8-4-3-5-9-13;;;/h7H,3-6,8-9H2,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyNRFRCSLMVICQFL-UHFFFAOYSA-L
XLogP-1.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 5-1.96
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

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CID 584957
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1-Cyclopenta-1,3-dien-1-yl-1-propylcyclohexane
CID 14641811
(1-Methyl-1-cyclohexyl)cyclopentadiene
CID 14688277
3-(1-Methyl-1-cyclohexyl)-6,6-dimethylfulvene
CID 14688282
3-tert-butyl-4,5,6,7-tetrahydro-1H-indene
CID 18670045
1-Ethenyl-2,3,3-trimethylcyclohexene
CID 20248522
(2Z)-2-ethylidenespiro[4.5]dec-3-ene
CID 20622581
1-Cyclopenta-1,4-dien-1-yl-1-methylcyclohexane
CID 22327841
Lithium 1-cyclopenta-1,4-dien-1-yl-1-methylcyclohexane
CID 22564680
5-(Cyclopenten-1-yl)-5-methylcyclohexa-1,3-diene
CID 53446721
4-(2,2-Dimethylbutyl)-1,2-dimethylcyclopenta-1,3-diene
CID 53850062

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride?
The IUPAC name of 1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride (CID 87368864) is 1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride.
What is the SMILES notation for 1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride?
The canonical SMILES for 1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride is CC1=[C-]C(C2(C)CCCCC2)=CC1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride?
The InChIKey is NRFRCSLMVICQFL-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H19.2ClH.Zr/c1-11-6-7-12(10-11)13(2)8-4-3-5-9-13;;;/h7H,3-6,8-9H2,1-2H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride?
1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride has a molecular weight of 337.43 g/mol, XLogP of -1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(4-methylcyclopenta-1,4-dien-1-yl)cyclohexane;zirconium(3+);dichloride is sourced from PubChem (CID 87368864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).