bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+)

C30H38O2Zr — CID 22676282

IUPACbis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+)
SMILESCC(C)(C)c1cccc(O)c1.CC(C)(C)c1cccc(O)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C10H14O.2C5H5.Zr/c2*1-10(2,3)8-5-4-6-9(11)7-8;2*1-2-4-5-3-1;/h2*4-7,11H,1-3H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyQRKDGCKOAHQELT-UHFFFAOYSA-N
MW521.86 g/mol
LogP7.99
Rot. Bonds

About bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+)

bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+) (PubChem CID 22676282) has the molecular formula C30H38O2Zr and a molecular weight of 521.86 g/mol. Its IUPAC name is bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+)
PubChem CID22676282
Molecular FormulaC30H38O2Zr
Molecular Weight521.86 g/mol
Exact Mass520.19
IUPAC Namebis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+)
SMILESCC(C)(C)c1cccc(O)c1.CC(C)(C)c1cccc(O)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C10H14O.2C5H5.Zr/c2*1-10(2,3)8-5-4-6-9(11)7-8;2*1-2-4-5-3-1;/h2*4-7,11H,1-3H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyQRKDGCKOAHQELT-UHFFFAOYSA-N
XLogP7.99
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.86
LogP ≤ 57.99
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(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+) (CID 22676282) is bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+) is CC(C)(C)c1cccc(O)c1.CC(C)(C)c1cccc(O)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is QRKDGCKOAHQELT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H14O.2C5H5.Zr/c2*1-10(2,3)8-5-4-6-9(11)7-8;2*1-2-4-5-3-1;/h2*4-7,11H,1-3H3;2*1-3H,4H2;/q;;2*-1;+2.
What are the key properties of bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+)?
bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 521.86 g/mol, XLogP of 7.99, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-tert-butylphenol);bis(cyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 22676282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).