bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride

C46H54Cl2Zr-2 — CID 87070828

IUPACbis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1[C-]=CC(C(C)(C)C)=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C15H14.C10H15.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-8-5-6-9(7-8)10(2,3)4;;;/h7-13H,1-6H3;3-10H,1-2H3;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyAQTJATIAHYWTSB-UHFFFAOYSA-L
MW769.07 g/mol
LogP6.70
Rot. Bonds2

About bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride

bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride (PubChem CID 87070828) has the molecular formula C46H54Cl2Zr-2 and a molecular weight of 769.07 g/mol. Its IUPAC name is bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride.

Molecular Properties

Compound Namebis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
PubChem CID87070828
Molecular FormulaC46H54Cl2Zr-2
Molecular Weight769.07 g/mol
Exact Mass766.27
IUPAC Namebis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1[C-]=CC(C(C)(C)C)=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C15H14.C10H15.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-8-5-6-9(7-8)10(2,3)4;;;/h7-13H,1-6H3;3-10H,1-2H3;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyAQTJATIAHYWTSB-UHFFFAOYSA-L
XLogP6.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.07
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;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 bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
The IUPAC name of bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride (CID 87070828) is bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride.
What is the SMILES notation for bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
The canonical SMILES for bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1[C-]=CC(C(C)(C)C)=C1.Cc1ccc(C(=[Zr+2])c2ccc(C)cc2)cc1.[Cl-].[Cl-].
What is the InChIKey of bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
The InChIKey is AQTJATIAHYWTSB-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H14.C10H15.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-12-3-7-14(8-4-12)11-15-9-5-13(2)6-10-15;1-8-5-6-9(7-8)10(2,3)4;;;/h7-13H,1-6H3;3-10H,1-2H3;6-8H,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride?
bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride has a molecular weight of 769.07 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl)methylidenezirconium(2+);2-tert-butyl-5-methylcyclopenta-1,3-diene;2,7-ditert-butyl-9H-fluoren-9-ide;dichloride is sourced from PubChem (CID 87070828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).