2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride

C18H20Cl2Zr — CID 87933007

IUPAC2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C9H13.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-9(2,3)8-6-4-5-7-8;;;/h1-7H;6-7H,4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBWKBGZYRLRUFPB-UHFFFAOYSA-L
MW398.49 g/mol
LogP-0.71
Rot. Bonds

About 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride

2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride (PubChem CID 87933007) has the molecular formula C18H20Cl2Zr and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride
PubChem CID87933007
Molecular FormulaC18H20Cl2Zr
Molecular Weight398.49 g/mol
Exact Mass396.00
IUPAC Name2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.C9H13.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-9(2,3)8-6-4-5-7-8;;;/h1-7H;6-7H,4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBWKBGZYRLRUFPB-UHFFFAOYSA-L
XLogP-0.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);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 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride (CID 87933007) is 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride is CC(C)(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride?
The InChIKey is BWKBGZYRLRUFPB-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H7.C9H13.2ClH.Zr/c1-2-5-9-7-3-6-8(9)4-1;1-9(2,3)8-6-4-5-7-8;;;/h1-7H;6-7H,4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride?
2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride has a molecular weight of 398.49 g/mol, XLogP of -0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87933007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).