4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide

C23H30I2Zr — CID 172780539

IUPAC4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide
SMILESCCCc1c(C)c(C)c(C)[c-]1C.Cc1ccc(C)c2[cH-]ccc12.[I-].[I-].[Zr+4]
InChIInChI=1S/C12H19.C11H11.2HI.Zr/c1-6-7-12-10(4)8(2)9(3)11(12)5;1-8-6-7-9(2)11-5-3-4-10(8)11;;;/h6-7H2,1-5H3;3-7H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyREYPJSQVHCKWQX-UHFFFAOYSA-L
MW651.53 g/mol
LogP0.77
Rot. Bonds2

About 4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide

4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide (PubChem CID 172780539) has the molecular formula C23H30I2Zr and a molecular weight of 651.53 g/mol. Its IUPAC name is 4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide.

Molecular Properties

Compound Name4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide
PubChem CID172780539
Molecular FormulaC23H30I2Zr
Molecular Weight651.53 g/mol
Exact Mass649.95
IUPAC Name4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide
SMILESCCCc1c(C)c(C)c(C)[c-]1C.Cc1ccc(C)c2[cH-]ccc12.[I-].[I-].[Zr+4]
InChIInChI=1S/C12H19.C11H11.2HI.Zr/c1-6-7-12-10(4)8(2)9(3)11(12)5;1-8-6-7-9(2)11-5-3-4-10(8)11;;;/h6-7H2,1-5H3;3-7H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyREYPJSQVHCKWQX-UHFFFAOYSA-L
XLogP0.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.53
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 175762444
bis(4,7-dimethyl-1H-inden-1-ide);zirconium(4+);difluoride
CID 87203456
4,7-dimethyl-1H-inden-1-ide;scandium
CID 151166437
bis(4,7-dimethyl-1H-inden-1-ide);methylidenehafnium(2+);dichloride
CID 159766083
bis(4,7-dimethyl-1H-inden-1-ide);dimethylsilylidenehafnium(2+)
CID 175999489
2-methyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide
CID 172860989
2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide
CID 172831665
2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide
CID 159110970
2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 158087222
CID 173002621
CID 173002621
CID 173001615
CID 173001615
1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide
CID 172803359

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide?
The IUPAC name of 4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide (CID 172780539) is 4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide.
What is the SMILES notation for 4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide?
The canonical SMILES for 4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide is CCCc1c(C)c(C)c(C)[c-]1C.Cc1ccc(C)c2[cH-]ccc12.[I-].[I-].[Zr+4].
What is the InChIKey of 4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide?
The InChIKey is REYPJSQVHCKWQX-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H19.C11H11.2HI.Zr/c1-6-7-12-10(4)8(2)9(3)11(12)5;1-8-6-7-9(2)11-5-3-4-10(8)11;;;/h6-7H2,1-5H3;3-7H,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide?
4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide has a molecular weight of 651.53 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide is sourced from PubChem (CID 172780539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).