bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride

C50H40Cl2Zr2-2 — CID 23369269

IUPACbis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
SMILESCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C16H13.2C9H7.2ClH.2Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;2*1-2-5-9-7-3-6-8(9)4-1;;;;/h2*2-11H,1H3;2*1-7H;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyYYMZPGFKOSRKPS-UHFFFAOYSA-L
MW894.22 g/mol
LogP8.19
Rot. Bonds2

About bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride

bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride (PubChem CID 23369269) has the molecular formula C50H40Cl2Zr2-2 and a molecular weight of 894.22 g/mol. Its IUPAC name is bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Namebis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
PubChem CID23369269
Molecular FormulaC50H40Cl2Zr2-2
Molecular Weight894.22 g/mol
Exact Mass890.06
IUPAC Namebis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
SMILESCc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C16H13.2C9H7.2ClH.2Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;2*1-2-5-9-7-3-6-8(9)4-1;;;;/h2*2-11H,1H3;2*1-7H;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyYYMZPGFKOSRKPS-UHFFFAOYSA-L
XLogP8.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.22
LogP ≤ 58.19
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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Related Compounds

CID 173168918
CID 173168918
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
CID 173284099
CID 173284099
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
cyclopenta-1,3-diene;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 160745870
dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
CID 173091185
tetrakis(2-methyl-4-phenyl-1H-inden-1-ide);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
CID 22335809
CID 173246129
CID 173246129
2-methyl-1H-inden-1-ide;4-phenyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 18369877
CID 173314158
CID 173314158
dimethylsilylidenezirconium(2+);bis(2-methyl-4-(4-phenylphenyl)-1H-inden-1-ide);dichloride
CID 173142029
CID 150666493
CID 150666493

Frequently Asked Questions

What is the IUPAC name of bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The IUPAC name of bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride (CID 23369269) is bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride.
What is the SMILES notation for bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The canonical SMILES for bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride is Cc1cc2c(-c3ccccc3)cccc2[cH-]1.Cc1cc2c(-c3ccccc3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride?
The InChIKey is YYMZPGFKOSRKPS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H13.2C9H7.2ClH.2Zr/c2*1-12-10-14-8-5-9-15(16(14)11-12)13-6-3-2-4-7-13;2*1-2-5-9-7-3-6-8(9)4-1;;;;/h2*2-11H,1H3;2*1-7H;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride?
bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride has a molecular weight of 894.22 g/mol, XLogP of 8.19, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-inden-1-ide);bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));dichloride is sourced from PubChem (CID 23369269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).