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

C18H28Cl2Zr-2 — CID 87132183

IUPACdi(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride
SMILESCC(C)=[Zr]=C(C)C.CC1=CC[C-]=C1.CC1=CC[C-]=C1.Cl.Cl
InChIInChI=1S/2C6H7.2C3H6.2ClH.Zr/c2*1-6-4-2-3-5-6;2*1-3-2;;;/h2*4-5H,2H2,1H3;2*1-2H3;2*1H;/q2*-1;;;;;
InChIKeyGERQVTGDZVFZAM-UHFFFAOYSA-N
MW406.55 g/mol
LogP5.73
Rot. Bonds

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

di(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride (PubChem CID 87132183) has the molecular formula C18H28Cl2Zr-2 and a molecular weight of 406.55 g/mol. Its IUPAC name is di(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride.

Molecular Properties

Compound Namedi(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride
PubChem CID87132183
Molecular FormulaC18H28Cl2Zr-2
Molecular Weight406.55 g/mol
Exact Mass404.06
IUPAC Namedi(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride
SMILESCC(C)=[Zr]=C(C)C.CC1=CC[C-]=C1.CC1=CC[C-]=C1.Cl.Cl
InChIInChI=1S/2C6H7.2C3H6.2ClH.Zr/c2*1-6-4-2-3-5-6;2*1-3-2;;;/h2*4-5H,2H2,1H3;2*1-2H3;2*1H;/q2*-1;;;;;
InChIKeyGERQVTGDZVFZAM-UHFFFAOYSA-N
XLogP5.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.55
LogP ≤ 55.73
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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Related Compounds

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bis(cyclopenta-1,3-diene);di(propan-2-ylidene)zirconium;dihydrochloride
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2-methylcyclopenta[b]pyrrole;2-methylcyclopenta-1,3-diene;propan-2-ylidenezirconium(2+);dichloride
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Frequently Asked Questions

What is the IUPAC name of di(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride?
The IUPAC name of di(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride (CID 87132183) is di(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride.
What is the SMILES notation for di(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride?
The canonical SMILES for di(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride is CC(C)=[Zr]=C(C)C.CC1=CC[C-]=C1.CC1=CC[C-]=C1.Cl.Cl.
What is the InChIKey of di(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride?
The InChIKey is GERQVTGDZVFZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7.2C3H6.2ClH.Zr/c2*1-6-4-2-3-5-6;2*1-3-2;;;/h2*4-5H,2H2,1H3;2*1-2H3;2*1H;/q2*-1;;;;;.
What are the key properties of di(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride?
di(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride has a molecular weight of 406.55 g/mol, XLogP of 5.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-ylidene)zirconium;bis(2-methylcyclopenta-1,3-diene);dihydrochloride is sourced from PubChem (CID 87132183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).