bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride

C22H30Cl2Zr — CID 87376965

IUPACbis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride
SMILESCC1=CC=C(C)C2CC[CH-]C12.CC1=CC=C(C)C2CC[CH-]C12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C11H15.2ClH.Zr/c2*1-8-6-7-9(2)11-5-3-4-10(8)11;;;/h2*4,6-7,10-11H,3,5H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyHVBOIVSFQZEKPT-UHFFFAOYSA-L
MW456.61 g/mol
LogP0.25
Rot. Bonds

About bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride

bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride (PubChem CID 87376965) has the molecular formula C22H30Cl2Zr and a molecular weight of 456.61 g/mol. Its IUPAC name is bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride
PubChem CID87376965
Molecular FormulaC22H30Cl2Zr
Molecular Weight456.61 g/mol
Exact Mass454.08
IUPAC Namebis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride
SMILESCC1=CC=C(C)C2CC[CH-]C12.CC1=CC=C(C)C2CC[CH-]C12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C11H15.2ClH.Zr/c2*1-8-6-7-9(2)11-5-3-4-10(8)11;;;/h2*4,6-7,10-11H,3,5H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyHVBOIVSFQZEKPT-UHFFFAOYSA-L
XLogP0.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 50.25
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

Bis(2-methyl-indenyl) zirconium dichloride
CID 16213039
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CID 102600867
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CID 134991816
CID 134991816
CID 134991817
CID 134991817
CID 135081340
CID 135081340
CID 135081452
CID 135081452
CID 135081454
CID 135081454

Frequently Asked Questions

What is the IUPAC name of bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride?
The IUPAC name of bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride (CID 87376965) is bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride.
What is the SMILES notation for bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride?
The canonical SMILES for bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride is CC1=CC=C(C)C2CC[CH-]C12.CC1=CC=C(C)C2CC[CH-]C12.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride?
The InChIKey is HVBOIVSFQZEKPT-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H15.2ClH.Zr/c2*1-8-6-7-9(2)11-5-3-4-10(8)11;;;/h2*4,6-7,10-11H,3,5H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride?
bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride has a molecular weight of 456.61 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4,7-dimethyl-2,3,3a,7a-tetrahydro-1H-inden-3-ide);zirconium(4+);dichloride is sourced from PubChem (CID 87376965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).