2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide

C23H30Br2Zr — CID 159110970

IUPAC2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide
SMILESCCCc1c(C)c(C)c(C)[c-]1C.CCc1cc2ccccc2[cH-]1.[Br-].[Br-].[Zr+4]
InChIInChI=1S/C12H19.C11H11.2BrH.Zr/c1-6-7-12-10(4)8(2)9(3)11(12)5;1-2-9-7-10-5-3-4-6-11(10)8-9;;;/h6-7H2,1-5H3;3-8H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCQQYLYSPZXJVEC-UHFFFAOYSA-L
MW557.53 g/mol
LogP0.72
Rot. Bonds3

About 2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide

2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide (PubChem CID 159110970) has the molecular formula C23H30Br2Zr and a molecular weight of 557.53 g/mol. Its IUPAC name is 2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide.

Molecular Properties

Compound Name2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide
PubChem CID159110970
Molecular FormulaC23H30Br2Zr
Molecular Weight557.53 g/mol
Exact Mass553.98
IUPAC Name2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide
SMILESCCCc1c(C)c(C)c(C)[c-]1C.CCc1cc2ccccc2[cH-]1.[Br-].[Br-].[Zr+4]
InChIInChI=1S/C12H19.C11H11.2BrH.Zr/c1-6-7-12-10(4)8(2)9(3)11(12)5;1-2-9-7-10-5-3-4-6-11(10)8-9;;;/h6-7H2,1-5H3;3-8H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCQQYLYSPZXJVEC-UHFFFAOYSA-L
XLogP0.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.53
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide?
The IUPAC name of 2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide (CID 159110970) is 2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide.
What is the SMILES notation for 2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide?
The canonical SMILES for 2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide is CCCc1c(C)c(C)c(C)[c-]1C.CCc1cc2ccccc2[cH-]1.[Br-].[Br-].[Zr+4].
What is the InChIKey of 2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide?
The InChIKey is CQQYLYSPZXJVEC-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H19.C11H11.2BrH.Zr/c1-6-7-12-10(4)8(2)9(3)11(12)5;1-2-9-7-10-5-3-4-6-11(10)8-9;;;/h6-7H2,1-5H3;3-8H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide?
2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide has a molecular weight of 557.53 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide is sourced from PubChem (CID 159110970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).