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

C22H28I2Zr — CID 172803359

IUPAC1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide
SMILESCCCc1cc2ccccc2[cH-]1.Cc1c(C)c(C)[c-](C)c1C.[I-].[I-].[Zr+4]
InChIInChI=1S/C12H13.C10H15.2HI.Zr/c1-2-5-10-8-11-6-3-4-7-12(11)9-10;1-6-7(2)9(4)10(5)8(6)3;;;/h3-4,6-9H,2,5H2,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBMLKCRDXCVHUTD-UHFFFAOYSA-L
MW637.50 g/mol
LogP0.46
Rot. Bonds2

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

1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide (PubChem CID 172803359) has the molecular formula C22H28I2Zr and a molecular weight of 637.50 g/mol. Its IUPAC name is 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide.

Molecular Properties

Compound Name1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide
PubChem CID172803359
Molecular FormulaC22H28I2Zr
Molecular Weight637.50 g/mol
Exact Mass635.93
IUPAC Name1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide
SMILESCCCc1cc2ccccc2[cH-]1.Cc1c(C)c(C)[c-](C)c1C.[I-].[I-].[Zr+4]
InChIInChI=1S/C12H13.C10H15.2HI.Zr/c1-2-5-10-8-11-6-3-4-7-12(11)9-10;1-6-7(2)9(4)10(5)8(6)3;;;/h3-4,6-9H,2,5H2,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBMLKCRDXCVHUTD-UHFFFAOYSA-L
XLogP0.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.50
LogP ≤ 50.46
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

2-butyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 172730599
2-ethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);diiodide
CID 172692568
2-ethyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dibromide
CID 159110970
CID 172856442
CID 172856442
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
CID 172840346
CID 172840346
2-propan-2-yl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);diiodide
CID 172831665
2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 158087222
2-butyl-1H-inden-1-ide;titanium(3+);diiodide
CID 174711476
2-butyl-1H-inden-1-ide;chromium
CID 150230338
cyclopenta-1,3-diene;dichlorozirconium(2+);2-propyl-1H-inden-1-ide
CID 154426269

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide?
The IUPAC name of 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide (CID 172803359) is 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide.
What is the SMILES notation for 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide?
The canonical SMILES for 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide is CCCc1cc2ccccc2[cH-]1.Cc1c(C)c(C)[c-](C)c1C.[I-].[I-].[Zr+4].
What is the InChIKey of 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide?
The InChIKey is BMLKCRDXCVHUTD-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H13.C10H15.2HI.Zr/c1-2-5-10-8-11-6-3-4-7-12(11)9-10;1-6-7(2)9(4)10(5)8(6)3;;;/h3-4,6-9H,2,5H2,1H3;1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide?
1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide has a molecular weight of 637.50 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentamethylcyclopenta-1,3-diene;2-propyl-1H-inden-1-ide;zirconium(4+);diiodide is sourced from PubChem (CID 172803359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).