bis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride

C26H26Cl2Zr — CID 87970973

IUPACbis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride
SMILESCc1c[c-](-c2ccccc2)cc1C.Cc1c[c-](-c2ccccc2)cc1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C13H13.2ClH.Zr/c2*1-10-8-13(9-11(10)2)12-6-4-3-5-7-12;;;/h2*3-9H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyPNAOLZWMABUYPM-UHFFFAOYSA-L
MW500.62 g/mol
LogP1.38
Rot. Bonds2

About bis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride

bis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride (PubChem CID 87970973) has the molecular formula C26H26Cl2Zr and a molecular weight of 500.62 g/mol. Its IUPAC name is bis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride
PubChem CID87970973
Molecular FormulaC26H26Cl2Zr
Molecular Weight500.62 g/mol
Exact Mass498.05
IUPAC Namebis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride
SMILESCc1c[c-](-c2ccccc2)cc1C.Cc1c[c-](-c2ccccc2)cc1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C13H13.2ClH.Zr/c2*1-10-8-13(9-11(10)2)12-6-4-3-5-7-12;;;/h2*3-9H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyPNAOLZWMABUYPM-UHFFFAOYSA-L
XLogP1.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 51.38
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 bis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride?
The IUPAC name of bis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride (CID 87970973) is bis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride.
What is the SMILES notation for bis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride?
The canonical SMILES for bis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride is Cc1c[c-](-c2ccccc2)cc1C.Cc1c[c-](-c2ccccc2)cc1C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride?
The InChIKey is PNAOLZWMABUYPM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H13.2ClH.Zr/c2*1-10-8-13(9-11(10)2)12-6-4-3-5-7-12;;;/h2*3-9H,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride?
bis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride has a molecular weight of 500.62 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3,4-dimethylcyclopenta-2,4-dien-1-yl)benzene);zirconium(4+);dichloride is sourced from PubChem (CID 87970973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).