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

C20H22O2S2Zr — CID 87844517

IUPACbis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+)
SMILESCc1ccsc1O.Cc1ccsc1O.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C5H6OS.2C5H5.Zr/c2*1-4-2-3-7-5(4)6;2*1-2-4-5-3-1;/h2*2-3,6H,1H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyXZFKUXJWKRINIS-UHFFFAOYSA-N
MW449.75 g/mol
LogP6.13
Rot. Bonds

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

bis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+) (PubChem CID 87844517) has the molecular formula C20H22O2S2Zr and a molecular weight of 449.75 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+)
PubChem CID87844517
Molecular FormulaC20H22O2S2Zr
Molecular Weight449.75 g/mol
Exact Mass448.01
IUPAC Namebis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+)
SMILESCc1ccsc1O.Cc1ccsc1O.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2]
InChIInChI=1S/2C5H6OS.2C5H5.Zr/c2*1-4-2-3-7-5(4)6;2*1-2-4-5-3-1;/h2*2-3,6H,1H3;2*1-3H,4H2;/q;;2*-1;+2
InChIKeyXZFKUXJWKRINIS-UHFFFAOYSA-N
XLogP6.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.75
LogP ≤ 56.13
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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Related Compounds

Bis(cyclopenta-1,3-diene);bis(3-(trifluoromethyl)thiophen-2-ol);zirconium(2+)
CID 87776440
Bis(cyclopenta-1,3-diene);bis(4-(trifluoromethyl)thiophen-2-ol);zirconium(2+)
CID 87844732
4-Ethenyl-3-(4-ethenyl-2-hydroxythiophen-3-yl)sulfanylthiophen-2-ol
CID 69979848
Bis(cyclopenta-1,3-diene);bis(4-fluorothiophen-2-ol);zirconium(2+)
CID 87776453
Bis(cyclopenta-1,3-diene);bis(thiophen-2-ol);zirconium(2+)
CID 87843577
Bis(4-chlorothiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)
CID 87844513
Bis(3-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)
CID 87844723
Bis(cyclopenta-1,3-diene);bis(4-methylthiophen-2-ol);zirconium(2+)
CID 87844735
Bis(4-tert-butylthiophen-2-ol);bis(cyclopenta-1,3-diene);zirconium(2+)
CID 87844737
Bis(cyclopenta-1,3-diene);bis(3-fluorothiophen-2-ol);zirconium(2+)
CID 87844867

Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+) (CID 87844517) is bis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+) is Cc1ccsc1O.Cc1ccsc1O.[C-]1=CC=CC1.[C-]1=CC=CC1.[Zr+2].
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+)?
The InChIKey is XZFKUXJWKRINIS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H6OS.2C5H5.Zr/c2*1-4-2-3-7-5(4)6;2*1-2-4-5-3-1;/h2*2-3,6H,1H3;2*1-3H,4H2;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+) has a molecular weight of 449.75 g/mol, XLogP of 6.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);bis(3-methylthiophen-2-ol);zirconium(2+) is sourced from PubChem (CID 87844517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).