bis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+)

C24H22O4S2Zr — CID 18521268

IUPACbis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+)
SMILESOc1ccc(OC=S)cc1.Oc1ccc(OC=S)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C7H6O2S.2C5H5.Zr/c2*8-6-1-3-7(4-2-6)9-5-10;2*1-2-4-5-3-1;/h2*1-5,8H;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyVGEWPNPFDZQCPU-UHFFFAOYSA-N
MW529.79 g/mol
LogP6.07
Rot. Bonds4

About bis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+)

bis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+) (PubChem CID 18521268) has the molecular formula C24H22O4S2Zr and a molecular weight of 529.79 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+)
PubChem CID18521268
Molecular FormulaC24H22O4S2Zr
Molecular Weight529.79 g/mol
Exact Mass528.00
IUPAC Namebis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+)
SMILESOc1ccc(OC=S)cc1.Oc1ccc(OC=S)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C7H6O2S.2C5H5.Zr/c2*8-6-1-3-7(4-2-6)9-5-10;2*1-2-4-5-3-1;/h2*1-5,8H;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyVGEWPNPFDZQCPU-UHFFFAOYSA-N
XLogP6.07
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.79
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+) (CID 18521268) is bis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+) is Oc1ccc(OC=S)cc1.Oc1ccc(OC=S)cc1.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+)?
The InChIKey is VGEWPNPFDZQCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O2S.2C5H5.Zr/c2*8-6-1-3-7(4-2-6)9-5-10;2*1-2-4-5-3-1;/h2*1-5,8H;2*1-3H,4H2;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+) has a molecular weight of 529.79 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(O-(4-hydroxyphenyl) methanethioate);zirconium(2+) is sourced from PubChem (CID 18521268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).