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

C27H30Cl2Zr — CID 158087222

IUPAC2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCCCc1c(C)c(C)c(C)[c-]1C.[Cl-].[Cl-].[Zr+4].c1ccc(-c2cc3ccccc3[cH-]2)cc1
InChIInChI=1S/C15H11.C12H19.2ClH.Zr/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-15;1-6-7-12-10(4)8(2)9(3)11(12)5;;;/h1-11H;6-7H2,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyHNXNPMCASXOUOJ-UHFFFAOYSA-L
MW516.67 g/mol
LogP1.82
Rot. Bonds3

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

2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 158087222) has the molecular formula C27H30Cl2Zr and a molecular weight of 516.67 g/mol. Its IUPAC name is 2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID158087222
Molecular FormulaC27H30Cl2Zr
Molecular Weight516.67 g/mol
Exact Mass514.08
IUPAC Name2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCCCc1c(C)c(C)c(C)[c-]1C.[Cl-].[Cl-].[Zr+4].c1ccc(-c2cc3ccccc3[cH-]2)cc1
InChIInChI=1S/C15H11.C12H19.2ClH.Zr/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-15;1-6-7-12-10(4)8(2)9(3)11(12)5;;;/h1-11H;6-7H2,1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyHNXNPMCASXOUOJ-UHFFFAOYSA-L
XLogP1.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.67
LogP ≤ 51.82
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-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 158087222) is 2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride is CCCc1c(C)c(C)c(C)[c-]1C.[Cl-].[Cl-].[Zr+4].c1ccc(-c2cc3ccccc3[cH-]2)cc1.
What is the InChIKey of 2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is HNXNPMCASXOUOJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H11.C12H19.2ClH.Zr/c1-2-6-12(7-3-1)15-10-13-8-4-5-9-14(13)11-15;1-6-7-12-10(4)8(2)9(3)11(12)5;;;/h1-11H;6-7H2,1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride?
2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 516.67 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1H-inden-1-ide;1,2,3,5-tetramethyl-4-propylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 158087222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).