2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride

C28H26Cl2Zr-2 — CID 18369877

IUPAC2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].Cc1cc2ccccc2[cH-]1.[Cl-].[Cl-].c1ccc(-c2cccc3[cH-]ccc23)cc1
InChIInChI=1S/C15H11.C10H9.C3H6.2ClH.Zr/c1-2-6-12(7-3-1)14-10-4-8-13-9-5-11-15(13)14;1-8-6-9-4-2-3-5-10(9)7-8;1-3-2;;;/h1-11H;2-7H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPZYMGLMFBOXXMQ-UHFFFAOYSA-L
MW524.65 g/mol
LogP1.85
Rot. Bonds1

About 2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride

2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 18369877) has the molecular formula C28H26Cl2Zr-2 and a molecular weight of 524.65 g/mol. Its IUPAC name is 2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
PubChem CID18369877
Molecular FormulaC28H26Cl2Zr-2
Molecular Weight524.65 g/mol
Exact Mass522.05
IUPAC Name2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)=[Zr+2].Cc1cc2ccccc2[cH-]1.[Cl-].[Cl-].c1ccc(-c2cccc3[cH-]ccc23)cc1
InChIInChI=1S/C15H11.C10H9.C3H6.2ClH.Zr/c1-2-6-12(7-3-1)14-10-4-8-13-9-5-11-15(13)14;1-8-6-9-4-2-3-5-10(9)7-8;1-3-2;;;/h1-11H;2-7H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyPZYMGLMFBOXXMQ-UHFFFAOYSA-L
XLogP1.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 51.85
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-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride (CID 18369877) is 2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)=[Zr+2].Cc1cc2ccccc2[cH-]1.[Cl-].[Cl-].c1ccc(-c2cccc3[cH-]ccc23)cc1.
What is the InChIKey of 2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is PZYMGLMFBOXXMQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H11.C10H9.C3H6.2ClH.Zr/c1-2-6-12(7-3-1)14-10-4-8-13-9-5-11-15(13)14;1-8-6-9-4-2-3-5-10(9)7-8;1-3-2;;;/h1-11H;2-7H,1H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 524.65 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 18369877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).