bis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride

C66H84Cl2Zr2-2 — CID 22595412

IUPACbis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride
SMILESCCCC(C)c1c[cH-]c2ccccc12.CCCC(C)c1c[cH-]c2ccccc12.CCCC(C)c1c[cH-]c2ccccc12.CCCC(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+2]=C1CCCC1.[Zr+2]=C1CCCC1
InChIInChI=1S/4C14H17.2C5H8.2ClH.2Zr/c4*1-3-6-11(2)13-10-9-12-7-4-5-8-14(12)13;2*1-2-4-5-3-1;;;;/h4*4-5,7-11H,3,6H2,1-2H3;2*1-4H2;2*1H;;/q4*-1;;;;;2*+2/p-2
InChIKeyQMECQXKATGMLEG-UHFFFAOYSA-L
MW1130.75 g/mol
LogP14.42
Rot. Bonds12

About bis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride

bis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride (PubChem CID 22595412) has the molecular formula C66H84Cl2Zr2-2 and a molecular weight of 1130.75 g/mol. Its IUPAC name is bis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride.

Molecular Properties

Compound Namebis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride
PubChem CID22595412
Molecular FormulaC66H84Cl2Zr2-2
Molecular Weight1130.75 g/mol
Exact Mass1126.41
IUPAC Namebis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride
SMILESCCCC(C)c1c[cH-]c2ccccc12.CCCC(C)c1c[cH-]c2ccccc12.CCCC(C)c1c[cH-]c2ccccc12.CCCC(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+2]=C1CCCC1.[Zr+2]=C1CCCC1
InChIInChI=1S/4C14H17.2C5H8.2ClH.2Zr/c4*1-3-6-11(2)13-10-9-12-7-4-5-8-14(12)13;2*1-2-4-5-3-1;;;;/h4*4-5,7-11H,3,6H2,1-2H3;2*1-4H2;2*1H;;/q4*-1;;;;;2*+2/p-2
InChIKeyQMECQXKATGMLEG-UHFFFAOYSA-L
XLogP14.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.75
LogP ≤ 514.42
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(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride?
The IUPAC name of bis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride (CID 22595412) is bis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride.
What is the SMILES notation for bis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride?
The canonical SMILES for bis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride is CCCC(C)c1c[cH-]c2ccccc12.CCCC(C)c1c[cH-]c2ccccc12.CCCC(C)c1c[cH-]c2ccccc12.CCCC(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+2]=C1CCCC1.[Zr+2]=C1CCCC1.
What is the InChIKey of bis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride?
The InChIKey is QMECQXKATGMLEG-UHFFFAOYSA-L. The full InChI is InChI=1S/4C14H17.2C5H8.2ClH.2Zr/c4*1-3-6-11(2)13-10-9-12-7-4-5-8-14(12)13;2*1-2-4-5-3-1;;;;/h4*4-5,7-11H,3,6H2,1-2H3;2*1-4H2;2*1H;;/q4*-1;;;;;2*+2/p-2.
What are the key properties of bis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride?
bis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride has a molecular weight of 1130.75 g/mol, XLogP of 14.42, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride is sourced from PubChem (CID 22595412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).