3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride

C36H39Cl2Zr — CID 87438959

IUPAC3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC(C)(C)c1ccc2c(c1)=c1cc(C(C)(C)C)c(=C3CCCCC3)c(C3C=Cc4ccccc43)c1[C-]=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C36H39.2ClH.Zr/c1-35(2,3)26-18-16-25-20-31-30(29(25)21-26)22-32(36(4,5)6)33(24-13-8-7-9-14-24)34(31)28-19-17-23-12-10-11-15-27(23)28;;;/h10-12,15-19,21-22,28H,7-9,13-14H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyRZBASYHMWMGEMK-UHFFFAOYSA-L
MW633.84 g/mol
LogP1.87
Rot. Bonds1

About 3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride

3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride (PubChem CID 87438959) has the molecular formula C36H39Cl2Zr and a molecular weight of 633.84 g/mol. Its IUPAC name is 3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride.

Molecular Properties

Compound Name3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
PubChem CID87438959
Molecular FormulaC36H39Cl2Zr
Molecular Weight633.84 g/mol
Exact Mass631.15
IUPAC Name3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride
SMILESCC(C)(C)c1ccc2c(c1)=c1cc(C(C)(C)C)c(=C3CCCCC3)c(C3C=Cc4ccccc43)c1[C-]=2.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C36H39.2ClH.Zr/c1-35(2,3)26-18-16-25-20-31-30(29(25)21-26)22-32(36(4,5)6)33(24-13-8-7-9-14-24)34(31)28-19-17-23-12-10-11-15-27(23)28;;;/h10-12,15-19,21-22,28H,7-9,13-14H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyRZBASYHMWMGEMK-UHFFFAOYSA-L
XLogP1.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.84
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
The IUPAC name of 3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride (CID 87438959) is 3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride.
What is the SMILES notation for 3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
The canonical SMILES for 3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride is CC(C)(C)c1ccc2c(c1)=c1cc(C(C)(C)C)c(=C3CCCCC3)c(C3C=Cc4ccccc43)c1[C-]=2.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
The InChIKey is RZBASYHMWMGEMK-UHFFFAOYSA-L. The full InChI is InChI=1S/C36H39.2ClH.Zr/c1-35(2,3)26-18-16-25-20-31-30(29(25)21-26)22-32(36(4,5)6)33(24-13-8-7-9-14-24)34(31)28-19-17-23-12-10-11-15-27(23)28;;;/h10-12,15-19,21-22,28H,7-9,13-14H2,1-6H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of 3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride?
3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride has a molecular weight of 633.84 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-2-cyclohexylidene-1-(1H-inden-1-yl)-9H-fluoren-9-ide;zirconium(3+);dichloride is sourced from PubChem (CID 87438959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).