bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride

C44H58Cl2Zr2-2 — CID 22998737

IUPACbis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.C[CH-]C.C[CH-]C.Cc1c[cH-]c2ccccc12.Cc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+3].[Zr+3]
InChIInChI=1S/2C10H9.2C9H13.2C3H7.2ClH.2Zr/c2*1-8-6-7-9-4-2-3-5-10(8)9;2*1-9(2,3)8-6-4-5-7-8;2*1-3-2;;;;/h2*2-7H,1H3;2*6-7H,4H2,1-3H3;2*3H,1-2H3;2*1H;;/q6*-1;;;2*+3/p-2
InChIKeyBEWFNQKQFVOJDX-UHFFFAOYSA-L
MW840.30 g/mol
LogP7.64
Rot. Bonds

About bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride

bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride (PubChem CID 22998737) has the molecular formula C44H58Cl2Zr2-2 and a molecular weight of 840.30 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride.

Molecular Properties

Compound Namebis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride
PubChem CID22998737
Molecular FormulaC44H58Cl2Zr2-2
Molecular Weight840.30 g/mol
Exact Mass836.20
IUPAC Namebis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.C[CH-]C.C[CH-]C.Cc1c[cH-]c2ccccc12.Cc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+3].[Zr+3]
InChIInChI=1S/2C10H9.2C9H13.2C3H7.2ClH.2Zr/c2*1-8-6-7-9-4-2-3-5-10(8)9;2*1-9(2,3)8-6-4-5-7-8;2*1-3-2;;;;/h2*2-7H,1H3;2*6-7H,4H2,1-3H3;2*3H,1-2H3;2*1H;;/q6*-1;;;2*+3/p-2
InChIKeyBEWFNQKQFVOJDX-UHFFFAOYSA-L
XLogP7.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.30
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride with MolForge

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Related Compounds

2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87718307
2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;zirconium(4+);dichloride
CID 87933007
bis(3-methyl-1H-inden-1-ide);bis(zirconium(2+));dichloride
CID 18474436
hafnium;3-methyl-1H-inden-1-ide;dichloride
CID 89420354
2-tert-butylcyclopenta-1,3-diene;dimethylgermylidenezirconium(2+);2-methyl-1H-inden-1-ide;dichloride
CID 21261315
bis(2-tert-butylcyclopenta-1,3-diene);ethene;hafnium(4+);dichloride
CID 174428648
bis(2-tert-butylcyclopenta-1,3-diene);methylidenezirconium(2+);dichloride
CID 22617529
dimethylsilylidenehafnium(2+);1-methylcyclopenta-1,3-diene;3-methyl-1H-inden-1-ide;dichloride
CID 18965614
dichlorozirconium;3-methyl-1H-inden-1-ide
CID 173023652
tetrakis(2-tert-butylcyclopenta-1,3-diene);bis(diphenylsilylidenezirconium(2+));dichloride
CID 21261498
2-tert-butylcyclopenta-1,3-diene;ethene;3-methyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 158120909
2-tert-butylcyclopenta-1,3-diene;1H-inden-1-ide;1-phenylethylidenezirconium(2+);dichloride
CID 87457305

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride?
The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride (CID 22998737) is bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride.
What is the SMILES notation for bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride?
The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride is CC(C)(C)C1=CC[C-]=C1.CC(C)(C)C1=CC[C-]=C1.C[CH-]C.C[CH-]C.Cc1c[cH-]c2ccccc12.Cc1c[cH-]c2ccccc12.[Cl-].[Cl-].[Zr+3].[Zr+3].
What is the InChIKey of bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride?
The InChIKey is BEWFNQKQFVOJDX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H9.2C9H13.2C3H7.2ClH.2Zr/c2*1-8-6-7-9-4-2-3-5-10(8)9;2*1-9(2,3)8-6-4-5-7-8;2*1-3-2;;;;/h2*2-7H,1H3;2*6-7H,4H2,1-3H3;2*3H,1-2H3;2*1H;;/q6*-1;;;2*+3/p-2.
What are the key properties of bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride?
bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride has a molecular weight of 840.30 g/mol, XLogP of 7.64, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride is sourced from PubChem (CID 22998737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).