bis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride

C36H28Cl2N2Zr — CID 87862728

IUPACbis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride
SMILESCc1cc2ccccc2n1-[c-]1ccc2ccccc21.Cc1cc2ccccc2n1-[c-]1ccc2ccccc21.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C18H14N.2ClH.Zr/c2*1-13-12-15-7-3-5-9-17(15)19(13)18-11-10-14-6-2-4-8-16(14)18;;;/h2*2-12H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeySQVXQWJOLQKQCV-UHFFFAOYSA-L
MW650.76 g/mol
LogP3.63
Rot. Bonds2

About bis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride

bis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride (PubChem CID 87862728) has the molecular formula C36H28Cl2N2Zr and a molecular weight of 650.76 g/mol. Its IUPAC name is bis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride
PubChem CID87862728
Molecular FormulaC36H28Cl2N2Zr
Molecular Weight650.76 g/mol
Exact Mass648.07
IUPAC Namebis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride
SMILESCc1cc2ccccc2n1-[c-]1ccc2ccccc21.Cc1cc2ccccc2n1-[c-]1ccc2ccccc21.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C18H14N.2ClH.Zr/c2*1-13-12-15-7-3-5-9-17(15)19(13)18-11-10-14-6-2-4-8-16(14)18;;;/h2*2-12H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeySQVXQWJOLQKQCV-UHFFFAOYSA-L
XLogP3.63
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.76
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride?
The IUPAC name of bis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride (CID 87862728) is bis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride.
What is the SMILES notation for bis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride?
The canonical SMILES for bis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride is Cc1cc2ccccc2n1-[c-]1ccc2ccccc21.Cc1cc2ccccc2n1-[c-]1ccc2ccccc21.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride?
The InChIKey is SQVXQWJOLQKQCV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H14N.2ClH.Zr/c2*1-13-12-15-7-3-5-9-17(15)19(13)18-11-10-14-6-2-4-8-16(14)18;;;/h2*2-12H,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride?
bis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride has a molecular weight of 650.76 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-inden-1-id-1-yl-2-methylindole);zirconium(4+);dichloride is sourced from PubChem (CID 87862728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).