bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)

C34H46O2Zr — CID 22676119

IUPACbis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.CCc1ccc(O)cc1.CCc1ccc(O)cc1.[Zr+2]
InChIInChI=1S/2C9H13.2C8H10O.Zr/c2*1-9(2,3)8-6-4-5-7-8;2*1-2-7-3-5-8(9)6-4-7;/h2*4,6H,5H2,1-3H3;2*3-6,9H,2H2,1H3;/q2*-1;;;+2
InChIKeyLPACPXDPYXKBHT-UHFFFAOYSA-N
MW577.96 g/mol
LogP9.35
Rot. Bonds2

About bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)

bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+) (PubChem CID 22676119) has the molecular formula C34H46O2Zr and a molecular weight of 577.96 g/mol. Its IUPAC name is bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+).

Molecular Properties

Compound Namebis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)
PubChem CID22676119
Molecular FormulaC34H46O2Zr
Molecular Weight577.96 g/mol
Exact Mass576.25
IUPAC Namebis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)
SMILESCC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.CCc1ccc(O)cc1.CCc1ccc(O)cc1.[Zr+2]
InChIInChI=1S/2C9H13.2C8H10O.Zr/c2*1-9(2,3)8-6-4-5-7-8;2*1-2-7-3-5-8(9)6-4-7;/h2*4,6H,5H2,1-3H3;2*3-6,9H,2H2,1H3;/q2*-1;;;+2
InChIKeyLPACPXDPYXKBHT-UHFFFAOYSA-N
XLogP9.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.96
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)?
The IUPAC name of bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+) (CID 22676119) is bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+).
What is the SMILES notation for bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)?
The canonical SMILES for bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+) is CC(C)(C)C1=[C-]CC=C1.CC(C)(C)C1=[C-]CC=C1.CCc1ccc(O)cc1.CCc1ccc(O)cc1.[Zr+2].
What is the InChIKey of bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)?
The InChIKey is LPACPXDPYXKBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.2C8H10O.Zr/c2*1-9(2,3)8-6-4-5-7-8;2*1-2-7-3-5-8(9)6-4-7;/h2*4,6H,5H2,1-3H3;2*3-6,9H,2H2,1H3;/q2*-1;;;+2.
What are the key properties of bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+)?
bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+) has a molecular weight of 577.96 g/mol, XLogP of 9.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylcyclopenta-1,3-diene);bis(4-ethylphenol);zirconium(2+) is sourced from PubChem (CID 22676119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).