cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride

C16H20Cl2Zr — CID 157445744

IUPACcyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC1=C(C)CC2CC[CH-]C2=C1.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1
InChIInChI=1S/C11H15.C5H5.2ClH.Zr/c1-8-6-10-4-3-5-11(10)7-9(8)2;1-2-4-5-3-1;;;/h4,6,11H,3,5,7H2,1-2H3;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyOAFVPAQNQGTTRB-UHFFFAOYSA-L
MW374.47 g/mol
LogP-1.32
Rot. Bonds

About cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride

cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride (PubChem CID 157445744) has the molecular formula C16H20Cl2Zr and a molecular weight of 374.47 g/mol. Its IUPAC name is cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride
PubChem CID157445744
Molecular FormulaC16H20Cl2Zr
Molecular Weight374.47 g/mol
Exact Mass372.00
IUPAC Namecyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC1=C(C)CC2CC[CH-]C2=C1.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1
InChIInChI=1S/C11H15.C5H5.2ClH.Zr/c1-8-6-10-4-3-5-11(10)7-9(8)2;1-2-4-5-3-1;;;/h4,6,11H,3,5,7H2,1-2H3;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeyOAFVPAQNQGTTRB-UHFFFAOYSA-L
XLogP-1.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 5-1.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride with MolForge

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Related Compounds

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CID 166988007
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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride (CID 157445744) is cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride is CC1=C(C)CC2CC[CH-]C2=C1.[Cl-].[Cl-].[Zr+4].c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride?
The InChIKey is OAFVPAQNQGTTRB-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H15.C5H5.2ClH.Zr/c1-8-6-10-4-3-5-11(10)7-9(8)2;1-2-4-5-3-1;;;/h4,6,11H,3,5,7H2,1-2H3;1-5H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride?
cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride has a molecular weight of 374.47 g/mol, XLogP of -1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;5,6-dimethyl-2,3,3a,4-tetrahydro-1H-inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 157445744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).