1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride

C25H34Cl2Zr-2 — CID 18965620

IUPAC1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)(C)C1=CC=[C-]C1.CC(C)(C)c1c[cH-]c2ccccc12.CC(C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/C13H15.C9H13.C3H6.2ClH.Zr/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h4-9H,1-3H3;4,6H,7H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUQZULNCASNWXHO-UHFFFAOYSA-L
MW496.68 g/mol
LogP1.33
Rot. Bonds

About 1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride

1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride (PubChem CID 18965620) has the molecular formula C25H34Cl2Zr-2 and a molecular weight of 496.68 g/mol. Its IUPAC name is 1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
PubChem CID18965620
Molecular FormulaC25H34Cl2Zr-2
Molecular Weight496.68 g/mol
Exact Mass494.11
IUPAC Name1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
SMILESCC(C)(C)C1=CC=[C-]C1.CC(C)(C)c1c[cH-]c2ccccc12.CC(C)=[Zr+2].[Cl-].[Cl-]
InChIInChI=1S/C13H15.C9H13.C3H6.2ClH.Zr/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h4-9H,1-3H3;4,6H,7H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUQZULNCASNWXHO-UHFFFAOYSA-L
XLogP1.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 51.33
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

1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;dimethylsilylidenehafnium(2+);dichloride
CID 18965641
2-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87718307
3-tert-butyl-1H-inden-1-ide;2,3-dimethylbuta-1,3-diene;zirconium
CID 173279670
dimethylsilylidenehafnium(2+);1-methylcyclopenta-1,3-diene;3-methyl-1H-inden-1-ide;dichloride
CID 18965614
CID 87481366
CID 87481366
cyclopenta-1,3-diene;3,6-ditert-butyl-2,7-diphenyl-9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87448125
tetrakis(3-butan-2-yl-1H-inden-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
CID 22595467
bis(3-butan-2-yl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
CID 87987065
2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87466052
bis(4-chloronaphthalen-1-yl)methylidenezirconium(2+);cyclopenta-1,3-diene;2,3,6,7-tetratert-butyl-9H-fluoren-9-ide;dichloride
CID 87101746
bis(2-tert-butylcyclopenta-1,3-diene);bis(3-methyl-1H-inden-1-ide);propane;bis(zirconium(3+));dichloride
CID 22998737
2-tert-butylcyclopenta-1,3-diene;5-methyl-10H-indeno[1,2-b]indol-10-ide;propan-2-ylidenezirconium(2+);dichloride
CID 18424959

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The IUPAC name of 1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride (CID 18965620) is 1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride.
What is the SMILES notation for 1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The canonical SMILES for 1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride is CC(C)(C)C1=CC=[C-]C1.CC(C)(C)c1c[cH-]c2ccccc12.CC(C)=[Zr+2].[Cl-].[Cl-].
What is the InChIKey of 1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
The InChIKey is UQZULNCASNWXHO-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H15.C9H13.C3H6.2ClH.Zr/c1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;1-9(2,3)8-6-4-5-7-8;1-3-2;;;/h4-9H,1-3H3;4,6H,7H2,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride?
1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride has a molecular weight of 496.68 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylcyclopenta-1,3-diene;3-tert-butyl-1H-inden-1-ide;propan-2-ylidenezirconium(2+);dichloride is sourced from PubChem (CID 18965620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).