4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride

C21H26Cl2Zr — CID 175762444

IUPAC4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCc1c(C)c(C)[c-](C)c1C.Cc1ccc(C)c2[cH-]ccc12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C11H11.C10H15.2ClH.Zr/c1-8-6-7-9(2)11-5-3-4-10(8)11;1-6-7(2)9(4)10(5)8(6)3;;;/h3-7H,1-2H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCNJREMLEBFYFCM-UHFFFAOYSA-L
MW440.57 g/mol
LogP0.13
Rot. Bonds

About 4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride

4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 175762444) has the molecular formula C21H26Cl2Zr and a molecular weight of 440.57 g/mol. Its IUPAC name is 4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID175762444
Molecular FormulaC21H26Cl2Zr
Molecular Weight440.57 g/mol
Exact Mass438.05
IUPAC Name4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCc1c(C)c(C)[c-](C)c1C.Cc1ccc(C)c2[cH-]ccc12.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C11H11.C10H15.2ClH.Zr/c1-8-6-7-9(2)11-5-3-4-10(8)11;1-6-7(2)9(4)10(5)8(6)3;;;/h3-7H,1-2H3;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCNJREMLEBFYFCM-UHFFFAOYSA-L
XLogP0.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride with MolForge

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Related Compounds

3-Methylcholanthrene
CID 1674
2-Methylfluoranthene
CID 35702
1H-Indene, 6-(1,1-dimethylethyl)-2,3-dihydro-1,1-dimethyl-
CID 77154
3-Methylfluoranthene
CID 15565
2-Methylfluorene
CID 15026
2-Ethyl-9H-fluorene
CID 274939
1H-Indene, 2,3-dihydro-1,1,3,3,5-pentamethyl-
CID 66469
3'-Methyl-1,2-cyclopentenophenanthrene
CID 196984
2,3-Dimethylfluorene
CID 20734
Indan, 1,1,4,5-tetramethyl-
CID 529435
1-Methyl-5-phenyl-2,3-dihydro-1H-indene
CID 3054951
2,7-Di-tert-butylfluorene
CID 4090082

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 175762444) is 4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride is Cc1c(C)c(C)[c-](C)c1C.Cc1ccc(C)c2[cH-]ccc12.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is CNJREMLEBFYFCM-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H11.C10H15.2ClH.Zr/c1-8-6-7-9(2)11-5-3-4-10(8)11;1-6-7(2)9(4)10(5)8(6)3;;;/h3-7H,1-2H3;1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
4,7-dimethyl-1H-inden-1-ide;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 440.57 g/mol, XLogP of 0.13, 0 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;1,2,3,4,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 175762444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).