bis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium

C23H20Cl2Zr-2 — CID 173384768

IUPACbis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium
SMILESCC(C)=[Zr](Cl)Cl.[c-]1ccc2cccccc1-2.[c-]1ccc2cccccc1-2
InChIInChI=1S/2C10H7.C3H6.2ClH.Zr/c2*1-2-5-9-7-4-8-10(9)6-3-1;1-3-2;;;/h2*1-7H;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIVNREJDFDQZPNJ-UHFFFAOYSA-L
MW458.54 g/mol
LogP7.31
Rot. Bonds

About bis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium

bis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium (PubChem CID 173384768) has the molecular formula C23H20Cl2Zr-2 and a molecular weight of 458.54 g/mol. Its IUPAC name is bis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium.

Molecular Properties

Compound Namebis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium
PubChem CID173384768
Molecular FormulaC23H20Cl2Zr-2
Molecular Weight458.54 g/mol
Exact Mass456.00
IUPAC Namebis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium
SMILESCC(C)=[Zr](Cl)Cl.[c-]1ccc2cccccc1-2.[c-]1ccc2cccccc1-2
InChIInChI=1S/2C10H7.C3H6.2ClH.Zr/c2*1-2-5-9-7-4-8-10(9)6-3-1;1-3-2;;;/h2*1-7H;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIVNREJDFDQZPNJ-UHFFFAOYSA-L
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium?
The IUPAC name of bis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium (CID 173384768) is bis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium.
What is the SMILES notation for bis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium?
The canonical SMILES for bis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium is CC(C)=[Zr](Cl)Cl.[c-]1ccc2cccccc1-2.[c-]1ccc2cccccc1-2.
What is the InChIKey of bis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium?
The InChIKey is IVNREJDFDQZPNJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H7.C3H6.2ClH.Zr/c2*1-2-5-9-7-4-8-10(9)6-3-1;1-3-2;;;/h2*1-7H;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium?
bis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium has a molecular weight of 458.54 g/mol, XLogP of 7.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-azulen-1-ide);dichloro(propan-2-ylidene)zirconium is sourced from PubChem (CID 173384768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).