2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+)

C14H20Zr — CID 22023532

IUPAC2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+)
SMILESCC(C)(C)C1=[C-]CC=C1.[C-]1=CC=CC1.[H-].[H-].[Zr+4]
InChIInChI=1S/C9H13.C5H5.Zr.2H/c1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;;;/h4,6H,5H2,1-3H3;1-3H,4H2;;;/q2*-1;+4;2*-1
InChIKeyFXTLBLJTZJCNSQ-UHFFFAOYSA-N
MW279.54 g/mol
LogP4.25
Rot. Bonds

About 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+)

2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+) (PubChem CID 22023532) has the molecular formula C14H20Zr and a molecular weight of 279.54 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+).

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+)
PubChem CID22023532
Molecular FormulaC14H20Zr
Molecular Weight279.54 g/mol
Exact Mass278.06
IUPAC Name2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+)
SMILESCC(C)(C)C1=[C-]CC=C1.[C-]1=CC=CC1.[H-].[H-].[Zr+4]
InChIInChI=1S/C9H13.C5H5.Zr.2H/c1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;;;/h4,6H,5H2,1-3H3;1-3H,4H2;;;/q2*-1;+4;2*-1
InChIKeyFXTLBLJTZJCNSQ-UHFFFAOYSA-N
XLogP4.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.54
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+)?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+) (CID 22023532) is 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+).
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+)?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+) is CC(C)(C)C1=[C-]CC=C1.[C-]1=CC=CC1.[H-].[H-].[Zr+4].
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+)?
The InChIKey is FXTLBLJTZJCNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13.C5H5.Zr.2H/c1-9(2,3)8-6-4-5-7-8;1-2-4-5-3-1;;;/h4,6H,5H2,1-3H3;1-3H,4H2;;;/q2*-1;+4;2*-1.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+)?
2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+) has a molecular weight of 279.54 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;cyclopenta-1,3-diene;hydride;zirconium(4+) is sourced from PubChem (CID 22023532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).