2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride

C23H30Cl2Zr — CID 172730599

IUPAC2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCCCCc1cc2ccccc2[cH-]1.Cc1c(C)c(C)[c-](C)c1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C13H15.C10H15.2ClH.Zr/c1-2-3-6-11-9-12-7-4-5-8-13(12)10-11;1-6-7(2)9(4)10(5)8(6)3;;;/h4-5,7-10H,2-3,6H2,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXBPJCHFRHRVWNY-UHFFFAOYSA-L
MW468.62 g/mol
LogP0.85
Rot. Bonds3

About 2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride

2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 172730599) has the molecular formula C23H30Cl2Zr and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID172730599
Molecular FormulaC23H30Cl2Zr
Molecular Weight468.62 g/mol
Exact Mass466.08
IUPAC Name2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCCCCc1cc2ccccc2[cH-]1.Cc1c(C)c(C)[c-](C)c1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C13H15.C10H15.2ClH.Zr/c1-2-3-6-11-9-12-7-4-5-8-13(12)10-11;1-6-7(2)9(4)10(5)8(6)3;;;/h4-5,7-10H,2-3,6H2,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyXBPJCHFRHRVWNY-UHFFFAOYSA-L
XLogP0.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride with MolForge

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Related Compounds

1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide
CID 172803359
bis(2-butyl-1H-inden-1-ide);titanium(4+);dichloride
CID 174396357
bis(2-butyl-1H-inden-1-ide);hafnium(4+);dichloride
CID 21080024
2-ethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);diiodide
CID 172692568
2-butyl-1H-inden-1-ide;chromium
CID 150230338
2-butyl-1H-inden-1-ide;titanium(3+);diiodide
CID 174711476
2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide
CID 159110970
2-butyl-1H-inden-1-ide;1H-inden-1-ide;zirconium(4+);dichloride
CID 161427368
2-methyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);diiodide
CID 172756825
2-methyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide
CID 172860989
2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 158087222
CID 172856442
CID 172856442

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 172730599) is 2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride is CCCCc1cc2ccccc2[cH-]1.Cc1c(C)c(C)[c-](C)c1C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is XBPJCHFRHRVWNY-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H15.C10H15.2ClH.Zr/c1-2-3-6-11-9-12-7-4-5-8-13(12)10-11;1-6-7(2)9(4)10(5)8(6)3;;;/h4-5,7-10H,2-3,6H2,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 468.62 g/mol, XLogP of 0.85, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 172730599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).