(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride

C13H13Cl2Zr — CID 87777027

IUPAC(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride
SMILESCC1=[C-]C(C)C=C1c1ccccc1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C13H13.2ClH.Zr/c1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;;;/h3-7,9-10H,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyLWLYBFTVYVXLPZ-UHFFFAOYSA-L
MW331.38 g/mol
LogP-2.53
Rot. Bonds1

About (3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride

(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride (PubChem CID 87777027) has the molecular formula C13H13Cl2Zr and a molecular weight of 331.38 g/mol. Its IUPAC name is (3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride.

Molecular Properties

Compound Name(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride
PubChem CID87777027
Molecular FormulaC13H13Cl2Zr
Molecular Weight331.38 g/mol
Exact Mass328.94
IUPAC Name(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride
SMILESCC1=[C-]C(C)C=C1c1ccccc1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C13H13.2ClH.Zr/c1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;;;/h3-7,9-10H,1-2H3;2*1H;/q-1;;;+3/p-2
InChIKeyLWLYBFTVYVXLPZ-UHFFFAOYSA-L
XLogP-2.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 5-2.53
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

tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
CID 21261189
benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride
CID 173282708
benzylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
CID 87466253
CID 21261332
CID 21261332
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
CID 87465225
3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium(2+)
CID 173138283
bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride
CID 87466691
tetrakis(1-(3,5-dimethylcyclopenta-1,4-dien-1-yl)-2-fluorobenzene);bis(dimethylsilylidenehafnium(2+));dihydrochloride
CID 173283517
bis[(4-chlorophenyl)methylidene]zirconium;1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dihydrochloride
CID 87466525
(3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride
CID 173474760
dimethylgermylidenezirconium(2+);(3-methylcyclopenta-1,3-dien-1-yl)benzene;2,3,5-trimethylcyclopenta-1,3-diene;dichloride
CID 21261252
CID 87465831
CID 87465831

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride?
The IUPAC name of (3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride (CID 87777027) is (3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride.
What is the SMILES notation for (3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride?
The canonical SMILES for (3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride is CC1=[C-]C(C)C=C1c1ccccc1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of (3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride?
The InChIKey is LWLYBFTVYVXLPZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H13.2ClH.Zr/c1-10-8-11(2)13(9-10)12-6-4-3-5-7-12;;;/h3-7,9-10H,1-2H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of (3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride?
(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride has a molecular weight of 331.38 g/mol, XLogP of -2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride is sourced from PubChem (CID 87777027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).