bis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride

C16H24Cl2Zr-2 — CID 87835722

IUPACbis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride
SMILESCC(C)=[Zr]=C(C)C.Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1
InChIInChI=1S/2C5H5.2C3H6.2ClH.Zr/c2*1-2-4-5-3-1;2*1-3-2;;;/h2*1-3H,4H2;2*1-2H3;2*1H;/q2*-1;;;;;
InChIKeyGBYGHGXEQHSGMG-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.95
Rot. Bonds

About bis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride

bis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride (PubChem CID 87835722) has the molecular formula C16H24Cl2Zr-2 and a molecular weight of 378.50 g/mol. Its IUPAC name is bis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride.

Molecular Properties

Compound Namebis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride
PubChem CID87835722
Molecular FormulaC16H24Cl2Zr-2
Molecular Weight378.50 g/mol
Exact Mass376.03
IUPAC Namebis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride
SMILESCC(C)=[Zr]=C(C)C.Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1
InChIInChI=1S/2C5H5.2C3H6.2ClH.Zr/c2*1-2-4-5-3-1;2*1-3-2;;;/h2*1-3H,4H2;2*1-2H3;2*1H;/q2*-1;;;;;
InChIKeyGBYGHGXEQHSGMG-UHFFFAOYSA-N
XLogP4.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.95
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(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride?
The IUPAC name of bis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride (CID 87835722) is bis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride.
What is the SMILES notation for bis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride?
The canonical SMILES for bis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride is CC(C)=[Zr]=C(C)C.Cl.Cl.[C-]1=CC=CC1.[C-]1=CC=CC1.
What is the InChIKey of bis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride?
The InChIKey is GBYGHGXEQHSGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.2C3H6.2ClH.Zr/c2*1-2-4-5-3-1;2*1-3-2;;;/h2*1-3H,4H2;2*1-2H3;2*1H;/q2*-1;;;;;.
What are the key properties of bis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride?
bis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride has a molecular weight of 378.50 g/mol, XLogP of 4.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride is sourced from PubChem (CID 87835722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).