2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride

C21H18Cl2Zr — CID 18544764

IUPAC2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC(Cc1cc2ccccc2[cH-]1)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C21H18.2ClH.Zr/c1-15(21-13-19-8-4-5-9-20(19)14-21)10-16-11-17-6-2-3-7-18(17)12-16;;;/h2-9,11-15H,10H2,1H3;2*1H;/q-2;;;+4/p-2
InChIKeyGFSQOTPQCULZLD-UHFFFAOYSA-L
MW432.51 g/mol
LogP-0.22
Rot. Bonds3

About 2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride

2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride (PubChem CID 18544764) has the molecular formula C21H18Cl2Zr and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride
PubChem CID18544764
Molecular FormulaC21H18Cl2Zr
Molecular Weight432.51 g/mol
Exact Mass429.98
IUPAC Name2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride
SMILESCC(Cc1cc2ccccc2[cH-]1)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C21H18.2ClH.Zr/c1-15(21-13-19-8-4-5-9-20(19)14-21)10-16-11-17-6-2-3-7-18(17)12-16;;;/h2-9,11-15H,10H2,1H3;2*1H;/q-2;;;+4/p-2
InChIKeyGFSQOTPQCULZLD-UHFFFAOYSA-L
XLogP-0.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 5-0.22
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-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of 2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride (CID 18544764) is 2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride is CC(Cc1cc2ccccc2[cH-]1)c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride?
The InChIKey is GFSQOTPQCULZLD-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H18.2ClH.Zr/c1-15(21-13-19-8-4-5-9-20(19)14-21)10-16-11-17-6-2-3-7-18(17)12-16;;;/h2-9,11-15H,10H2,1H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of 2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride?
2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride has a molecular weight of 432.51 g/mol, XLogP of -0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1H-inden-1-id-2-yl)propan-2-yl]-1H-inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 18544764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).