bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride

C34H36Cl2Zr2-2 — CID 22000741

IUPACbis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
SMILESCC(C)C1=CC[C-]=C1.CC(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2].[Zr+2].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.2C8H11.2ClH.2Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-7(2)8-5-3-4-6-8;;;;/h2*1-7H;2*5-7H,3H2,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyDDRBDFCTSLBUSE-UHFFFAOYSA-L
MW698.02 g/mol
LogP3.78
Rot. Bonds2

About bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride

bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride (PubChem CID 22000741) has the molecular formula C34H36Cl2Zr2-2 and a molecular weight of 698.02 g/mol. Its IUPAC name is bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Namebis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
PubChem CID22000741
Molecular FormulaC34H36Cl2Zr2-2
Molecular Weight698.02 g/mol
Exact Mass694.03
IUPAC Namebis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride
SMILESCC(C)C1=CC[C-]=C1.CC(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2].[Zr+2].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1
InChIInChI=1S/2C9H7.2C8H11.2ClH.2Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-7(2)8-5-3-4-6-8;;;;/h2*1-7H;2*5-7H,3H2,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2
InChIKeyDDRBDFCTSLBUSE-UHFFFAOYSA-L
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.02
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride with MolForge

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Related Compounds

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CID 87933007
bis(1H-inden-1-ide);bis(2-methylcyclopenta-1,3-diene);bis(1-phenylethylidenezirconium(2+));dichloride
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CID 90272106
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1H-inden-1-ide;zirconium(4+);trichloride
CID 71421360
carbanide;1H-inden-1-ide;titanium(3+);trichloride
CID 157275442
azanide;1H-inden-1-ide;titanium(4+);dichloride
CID 175964725
2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride
CID 87457305
bis(1H-inden-1-ide);3-methylbutan-2-ylidenezirconium(2+);dichloride
CID 162097269
CID 22311255
CID 22311255
CID 172747383
CID 172747383
CID 173020182
CID 173020182

Frequently Asked Questions

What is the IUPAC name of bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?
The IUPAC name of bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride (CID 22000741) is bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride.
What is the SMILES notation for bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?
The canonical SMILES for bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride is CC(C)C1=CC[C-]=C1.CC(C)C1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2].[Zr+2].c1ccc2[cH-]ccc2c1.c1ccc2[cH-]ccc2c1.
What is the InChIKey of bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?
The InChIKey is DDRBDFCTSLBUSE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C9H7.2C8H11.2ClH.2Zr/c2*1-2-5-9-7-3-6-8(9)4-1;2*1-7(2)8-5-3-4-6-8;;;;/h2*1-7H;2*5-7H,3H2,1-2H3;2*1H;;/q4*-1;;;2*+2/p-2.
What are the key properties of bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride?
bis(1H-inden-1-ide);bis(2-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride has a molecular weight of 698.02 g/mol, XLogP of 3.78, 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-propan-2-ylcyclopenta-1,3-diene);bis(zirconium(2+));dichloride is sourced from PubChem (CID 22000741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).