bis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride

C28H34Cl2Zr2 — CID 19382036

IUPACbis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride
SMILESCc1cc2cc(CC(C)C)ccc2[cH-]1.Cc1cc2cc(CC(C)C)ccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C14H17.2ClH.2Zr/c2*1-10(2)6-12-4-5-13-7-11(3)8-14(13)9-12;;;;/h2*4-5,7-10H,6H2,1-3H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeySUCWRCCYVCKCMI-UHFFFAOYSA-L
MW623.93 g/mol
LogP2.13
Rot. Bonds4

About bis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride

bis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride (PubChem CID 19382036) has the molecular formula C28H34Cl2Zr2 and a molecular weight of 623.93 g/mol. Its IUPAC name is bis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Namebis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride
PubChem CID19382036
Molecular FormulaC28H34Cl2Zr2
Molecular Weight623.93 g/mol
Exact Mass620.01
IUPAC Namebis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride
SMILESCc1cc2cc(CC(C)C)ccc2[cH-]1.Cc1cc2cc(CC(C)C)ccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C14H17.2ClH.2Zr/c2*1-10(2)6-12-4-5-13-7-11(3)8-14(13)9-12;;;;/h2*4-5,7-10H,6H2,1-3H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeySUCWRCCYVCKCMI-UHFFFAOYSA-L
XLogP2.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.93
LogP ≤ 52.13
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 bis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The IUPAC name of bis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride (CID 19382036) is bis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride.
What is the SMILES notation for bis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The canonical SMILES for bis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride is Cc1cc2cc(CC(C)C)ccc2[cH-]1.Cc1cc2cc(CC(C)C)ccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of bis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The InChIKey is SUCWRCCYVCKCMI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H17.2ClH.2Zr/c2*1-10(2)6-12-4-5-13-7-11(3)8-14(13)9-12;;;;/h2*4-5,7-10H,6H2,1-3H3;2*1H;;/q2*-1;;;2*+2/p-2.
What are the key properties of bis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride?
bis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride has a molecular weight of 623.93 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-5-(2-methylpropyl)-1H-inden-1-ide);bis(zirconium(2+));dichloride is sourced from PubChem (CID 19382036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).