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

C24H20N2O2Zr — CID 141004829

IUPACbis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+)
SMILESN#Cc1cccc(O)c1.N#Cc1cccc(O)c1.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C7H5NO.2C5H5.Zr/c2*8-5-6-2-1-3-7(9)4-6;2*1-2-4-5-3-1;/h2*1-4,9H;2*1-5H;/q;;2*-1;+2
InChIKeyVAQOSPMIICUGHP-UHFFFAOYSA-N
MW459.66 g/mol
LogP5.34
Rot. Bonds

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

bis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+) (PubChem CID 141004829) has the molecular formula C24H20N2O2Zr and a molecular weight of 459.66 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+).

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+)
PubChem CID141004829
Molecular FormulaC24H20N2O2Zr
Molecular Weight459.66 g/mol
Exact Mass458.06
IUPAC Namebis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+)
SMILESN#Cc1cccc(O)c1.N#Cc1cccc(O)c1.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C7H5NO.2C5H5.Zr/c2*8-5-6-2-1-3-7(9)4-6;2*1-2-4-5-3-1;/h2*1-4,9H;2*1-5H;/q;;2*-1;+2
InChIKeyVAQOSPMIICUGHP-UHFFFAOYSA-N
XLogP5.34
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.66
LogP ≤ 55.34
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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+)?
The IUPAC name of bis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+) (CID 141004829) is bis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+).
What is the SMILES notation for bis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+)?
The canonical SMILES for bis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+) is N#Cc1cccc(O)c1.N#Cc1cccc(O)c1.[Zr+2].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of bis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+)?
The InChIKey is VAQOSPMIICUGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5NO.2C5H5.Zr/c2*8-5-6-2-1-3-7(9)4-6;2*1-2-4-5-3-1;/h2*1-4,9H;2*1-5H;/q;;2*-1;+2.
What are the key properties of bis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+)?
bis(cyclopenta-1,3-diene);bis(3-hydroxybenzonitrile);zirconium(2+) has a molecular weight of 459.66 g/mol, XLogP of 5.34, 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-hydroxybenzonitrile);zirconium(2+) is sourced from PubChem (CID 141004829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).