bis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+)

C18H20Cl2N2O2Zr — CID 174374695

IUPACbis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+)
SMILESC=C[CH2-].C=C[CH2-].[O-]Cc1cc(Cl)ccn1.[O-]Cc1cc(Cl)ccn1.[Zr+4]
InChIInChI=1S/2C6H5ClNO.2C3H5.Zr/c2*7-5-1-2-8-6(3-5)4-9;2*1-3-2;/h2*1-3H,4H2;2*3H,1-2H2;/q4*-1;+4
InChIKeyVWUFENAKHOHCQC-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.20
Rot. Bonds2

About bis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+)

bis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+) (PubChem CID 174374695) has the molecular formula C18H20Cl2N2O2Zr and a molecular weight of 458.50 g/mol. Its IUPAC name is bis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+).

Molecular Properties

Compound Namebis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+)
PubChem CID174374695
Molecular FormulaC18H20Cl2N2O2Zr
Molecular Weight458.50 g/mol
Exact Mass455.99
IUPAC Namebis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+)
SMILESC=C[CH2-].C=C[CH2-].[O-]Cc1cc(Cl)ccn1.[O-]Cc1cc(Cl)ccn1.[Zr+4]
InChIInChI=1S/2C6H5ClNO.2C3H5.Zr/c2*7-5-1-2-8-6(3-5)4-9;2*1-3-2;/h2*1-3H,4H2;2*3H,1-2H2;/q4*-1;+4
InChIKeyVWUFENAKHOHCQC-UHFFFAOYSA-N
XLogP3.20
TPSA71.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.20
H-Bond Donors ≤ 50
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-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+)?
The IUPAC name of bis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+) (CID 174374695) is bis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+).
What is the SMILES notation for bis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+)?
The canonical SMILES for bis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+) is C=C[CH2-].C=C[CH2-].[O-]Cc1cc(Cl)ccn1.[O-]Cc1cc(Cl)ccn1.[Zr+4].
What is the InChIKey of bis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+)?
The InChIKey is VWUFENAKHOHCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H5ClNO.2C3H5.Zr/c2*7-5-1-2-8-6(3-5)4-9;2*1-3-2;/h2*1-3H,4H2;2*3H,1-2H2;/q4*-1;+4.
What are the key properties of bis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+)?
bis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+) has a molecular weight of 458.50 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-chloro-2-pyridinyl)methanolate);bis(prop-1-ene);zirconium(4+) is sourced from PubChem (CID 174374695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).