dichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene)

C18H26Cl2Zr — CID 12977416

IUPACdichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene)
SMILESCc1c[c-](C)c(C)c1C.Cc1c[c-](C)c(C)c1C.Cl[Zr+2]Cl
InChIInChI=1S/2C9H13.2ClH.Zr/c2*1-6-5-7(2)9(4)8(6)3;;;/h2*5H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMAALGNWGAOOGNY-UHFFFAOYSA-L
MW404.54 g/mol
LogP6.65
Rot. Bonds

About dichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene)

dichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene) (PubChem CID 12977416) has the molecular formula C18H26Cl2Zr and a molecular weight of 404.54 g/mol. Its IUPAC name is dichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene).

Molecular Properties

Compound Namedichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene)
PubChem CID12977416
Molecular FormulaC18H26Cl2Zr
Molecular Weight404.54 g/mol
Exact Mass402.05
IUPAC Namedichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene)
SMILESCc1c[c-](C)c(C)c1C.Cc1c[c-](C)c(C)c1C.Cl[Zr+2]Cl
InChIInChI=1S/2C9H13.2ClH.Zr/c2*1-6-5-7(2)9(4)8(6)3;;;/h2*5H,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyMAALGNWGAOOGNY-UHFFFAOYSA-L
XLogP6.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 56.65
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 dichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene)?
The IUPAC name of dichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene) (CID 12977416) is dichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene).
What is the SMILES notation for dichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene)?
The canonical SMILES for dichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene) is Cc1c[c-](C)c(C)c1C.Cc1c[c-](C)c(C)c1C.Cl[Zr+2]Cl.
What is the InChIKey of dichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene)?
The InChIKey is MAALGNWGAOOGNY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H13.2ClH.Zr/c2*1-6-5-7(2)9(4)8(6)3;;;/h2*5H,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of dichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene)?
dichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene) has a molecular weight of 404.54 g/mol, XLogP of 6.65, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium(2+);bis(1,2,3,5-tetramethylcyclopenta-1,3-diene) is sourced from PubChem (CID 12977416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).