bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride

C45H52Cl2Zr-2 — CID 87996535

IUPACbis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C21H23.C3H6.2ClH.Zr/c2*1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-3-2;;;/h2*6-14H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyFPCWMLUSNHEVLR-UHFFFAOYSA-L
MW755.04 g/mol
LogP6.92
Rot. Bonds4

About bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride

bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride (PubChem CID 87996535) has the molecular formula C45H52Cl2Zr-2 and a molecular weight of 755.04 g/mol. Its IUPAC name is bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Namebis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
PubChem CID87996535
Molecular FormulaC45H52Cl2Zr-2
Molecular Weight755.04 g/mol
Exact Mass752.25
IUPAC Namebis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-]
InChIInChI=1S/2C21H23.C3H6.2ClH.Zr/c2*1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-3-2;;;/h2*6-14H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyFPCWMLUSNHEVLR-UHFFFAOYSA-L
XLogP6.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.04
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(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

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride (CID 87996535) is bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.CCc1cc2c(-c3ccc(C(C)(C)C)cc3)cccc2[cH-]1.[Cl-].[Cl-].
What is the InChIKey of bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is FPCWMLUSNHEVLR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H23.C3H6.2ClH.Zr/c2*1-5-15-13-17-7-6-8-19(20(17)14-15)16-9-11-18(12-10-16)21(2,3)4;1-3-2;;;/h2*6-14H,5H2,1-4H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride?
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 755.04 g/mol, XLogP of 6.92, 4 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-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 87996535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).