bis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride

C60H72Cl2Zr2-2 — CID 22595372

IUPACbis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride
SMILESCC(C)c1c[cH-]c2ccccc12.CC(C)c1c[cH-]c2ccccc12.CC(C)c1c[cH-]c2ccccc12.CC(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.[Zr+2]=C1CCCCC1
InChIInChI=1S/4C12H13.2C6H10.2ClH.2Zr/c4*1-9(2)11-8-7-10-5-3-4-6-12(10)11;2*1-2-4-6-5-3-1;;;;/h4*3-9H,1-2H3;2*1-5H2;2*1H;;/q4*-1;;;;;2*+2/p-2
InChIKeyJWOZDSJFQXNZCG-UHFFFAOYSA-L
MW1046.59 g/mol
LogP12.08
Rot. Bonds4

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

bis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride (PubChem CID 22595372) has the molecular formula C60H72Cl2Zr2-2 and a molecular weight of 1046.59 g/mol. Its IUPAC name is bis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride.

Molecular Properties

Compound Namebis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride
PubChem CID22595372
Molecular FormulaC60H72Cl2Zr2-2
Molecular Weight1046.59 g/mol
Exact Mass1042.31
IUPAC Namebis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride
SMILESCC(C)c1c[cH-]c2ccccc12.CC(C)c1c[cH-]c2ccccc12.CC(C)c1c[cH-]c2ccccc12.CC(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.[Zr+2]=C1CCCCC1
InChIInChI=1S/4C12H13.2C6H10.2ClH.2Zr/c4*1-9(2)11-8-7-10-5-3-4-6-12(10)11;2*1-2-4-6-5-3-1;;;;/h4*3-9H,1-2H3;2*1-5H2;2*1H;;/q4*-1;;;;;2*+2/p-2
InChIKeyJWOZDSJFQXNZCG-UHFFFAOYSA-L
XLogP12.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.59
LogP ≤ 512.08
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(cyclopentylidenezirconium(2+));tetrakis(3-pentan-2-yl-1H-inden-1-ide);dichloride
CID 22595412
dimethylsilylidenezirconium(2+);bis(3-propan-2-yl-1H-inden-1-ide);dichloride
CID 160527249
cyclopentylidenezirconium(2+);bis(3-cyclopentyl-1H-inden-1-ide);dichloride
CID 87987673
cyclohexylidenezirconium(2+);2,5-dimethyl-3-propan-2-ylcyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87464193
CID 158410575
CID 158410575
tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
CID 22595467
bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
CID 87987065
bis(cyclohexylidenezirconium(2+));tetrakis(1H-inden-1-ide);dichloride
CID 18410029
bis(3-(2-bicyclo[2.2.1]heptanyl)-1H-inden-1-ide);cyclopentylidenezirconium(2+);dichloride
CID 87987810
hafnium;3-methyl-1H-inden-1-ide;dichloride
CID 89420354
bis(3-methyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 18474436
cyclohexylidenezirconium(2+);cyclopenta-1,3-diene;9H-fluoren-9-ide;dichloride
CID 87137180

Frequently Asked Questions

What is the IUPAC name of bis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride?
The IUPAC name of bis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride (CID 22595372) is bis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride.
What is the SMILES notation for bis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride?
The canonical SMILES for bis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride is CC(C)c1c[cH-]c2ccccc12.CC(C)c1c[cH-]c2ccccc12.CC(C)c1c[cH-]c2ccccc12.CC(C)c1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.[Zr+2]=C1CCCCC1.
What is the InChIKey of bis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride?
The InChIKey is JWOZDSJFQXNZCG-UHFFFAOYSA-L. The full InChI is InChI=1S/4C12H13.2C6H10.2ClH.2Zr/c4*1-9(2)11-8-7-10-5-3-4-6-12(10)11;2*1-2-4-6-5-3-1;;;;/h4*3-9H,1-2H3;2*1-5H2;2*1H;;/q4*-1;;;;;2*+2/p-2.
What are the key properties of bis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride?
bis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride has a molecular weight of 1046.59 g/mol, XLogP of 12.08, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclohexylidenezirconium(2+));tetrakis(3-propan-2-yl-1H-inden-1-ide);dichloride is sourced from PubChem (CID 22595372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).