bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

C52H68Cl2SiZr-2 — CID 158666164

IUPACbis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESCCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C25H31.C2H6Si.2ClH.Zr/c2*1-5-6-7-8-10-19-17-21-11-9-12-23(24(21)18-19)20-13-15-22(16-14-20)25(2,3)4;1-3-2;;;/h2*9,11-18H,5-8,10H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLFKCUTTWMJIEHN-UHFFFAOYSA-L
MW883.33 g/mol
LogP10.08
Rot. Bonds12

About bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride

bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (PubChem CID 158666164) has the molecular formula C52H68Cl2SiZr-2 and a molecular weight of 883.33 g/mol. Its IUPAC name is bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
PubChem CID158666164
Molecular FormulaC52H68Cl2SiZr-2
Molecular Weight883.33 g/mol
Exact Mass880.35
IUPAC Namebis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
SMILESCCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/2C25H31.C2H6Si.2ClH.Zr/c2*1-5-6-7-8-10-19-17-21-11-9-12-23(24(21)18-19)20-13-15-22(16-14-20)25(2,3)4;1-3-2;;;/h2*9,11-18H,5-8,10H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLFKCUTTWMJIEHN-UHFFFAOYSA-L
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.33
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride with MolForge

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

Launch Full Analysis

Related Compounds

bis(2-butyl-4-phenyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 173142083
CID 87508406
CID 87508406
CID 22507886
CID 22507886
dichlorozirconium(2+);bis(2-hexyl-4-(4-methylphenyl)-1H-inden-1-ide)
CID 174443615
CID 22507900
CID 22507900
bis(4-(4-tert-butylphenyl)-2-[(2,4,6-trimethylphenyl)methyl]-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride
CID 157343952
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
CID 87996535
CID 173246401
CID 173246401
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879331
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);carbanide;ethylidenezirconium(2+);dichloride
CID 87996054
CID 173246865
CID 173246865
2-butan-2-yl-4-(4-tert-butylphenyl)-1H-inden-1-ide;4-(4-butan-2-ylphenyl)-2-ethyl-1H-inden-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 161411683

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride (CID 158666164) is bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is CCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCCCCCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.C[Si](C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is LFKCUTTWMJIEHN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H31.C2H6Si.2ClH.Zr/c2*1-5-6-7-8-10-19-17-21-11-9-12-23(24(21)18-19)20-13-15-22(16-14-20)25(2,3)4;1-3-2;;;/h2*9,11-18H,5-8,10H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride?
bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 883.33 g/mol, XLogP of 10.08, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-tert-butylphenyl)-2-hexyl-1H-inden-1-ide);dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 158666164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).