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

C18H16Cl2O2S2Zr — CID 87844513

IUPACbis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)
SMILESOc1cc(Cl)cs1.Oc1cc(Cl)cs1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C5H5.2C4H3ClOS.Zr/c2*1-2-4-5-3-1;2*5-3-1-4(6)7-2-3;/h2*1-3H,4H2;2*1-2,6H;/q2*-1;;;+2
InChIKeyODJUNPDQDNTJHV-UHFFFAOYSA-N
MW490.59 g/mol
LogP6.82
Rot. Bonds

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

bis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+) (PubChem CID 87844513) has the molecular formula C18H16Cl2O2S2Zr and a molecular weight of 490.59 g/mol. Its IUPAC name is bis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)
PubChem CID87844513
Molecular FormulaC18H16Cl2O2S2Zr
Molecular Weight490.59 g/mol
Exact Mass487.90
IUPAC Namebis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)
SMILESOc1cc(Cl)cs1.Oc1cc(Cl)cs1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C5H5.2C4H3ClOS.Zr/c2*1-2-4-5-3-1;2*5-3-1-4(6)7-2-3;/h2*1-3H,4H2;2*1-2,6H;/q2*-1;;;+2
InChIKeyODJUNPDQDNTJHV-UHFFFAOYSA-N
XLogP6.82
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 56.82
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-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+) (CID 87844513) is bis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+) is Oc1cc(Cl)cs1.Oc1cc(Cl)cs1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of bis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is ODJUNPDQDNTJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.2C4H3ClOS.Zr/c2*1-2-4-5-3-1;2*5-3-1-4(6)7-2-3;/h2*1-3H,4H2;2*1-2,6H;/q2*-1;;;+2.
What are the key properties of bis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)?
bis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 490.59 g/mol, XLogP of 6.82, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 87844513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).