bis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)

C26H34O2S2Zr — CID 87844737

IUPACbis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)
SMILESCC(C)(C)c1csc(O)c1.CC(C)(C)c1csc(O)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C8H12OS.2C5H5.Zr/c2*1-8(2,3)6-4-7(9)10-5-6;2*1-2-4-5-3-1;/h2*4-5,9H,1-3H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyQJAHEQUAOPPFBQ-UHFFFAOYSA-N
MW533.91 g/mol
LogP8.11
Rot. Bonds

About bis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)

bis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+) (PubChem CID 87844737) has the molecular formula C26H34O2S2Zr and a molecular weight of 533.91 g/mol. Its IUPAC name is bis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)
PubChem CID87844737
Molecular FormulaC26H34O2S2Zr
Molecular Weight533.91 g/mol
Exact Mass532.10
IUPAC Namebis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)
SMILESCC(C)(C)c1csc(O)c1.CC(C)(C)c1csc(O)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C8H12OS.2C5H5.Zr/c2*1-8(2,3)6-4-7(9)10-5-6;2*1-2-4-5-3-1;/h2*4-5,9H,1-3H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyQJAHEQUAOPPFBQ-UHFFFAOYSA-N
XLogP8.11
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.91
LogP ≤ 58.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+) (CID 87844737) is bis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+) is CC(C)(C)c1csc(O)c1.CC(C)(C)c1csc(O)c1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of bis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is QJAHEQUAOPPFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12OS.2C5H5.Zr/c2*1-8(2,3)6-4-7(9)10-5-6;2*1-2-4-5-3-1;/h2*4-5,9H,1-3H3;2*1-3H,4H2;/q;;2*-1;+2.
What are the key properties of bis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)?
bis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 533.91 g/mol, XLogP of 8.11, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 87844737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).