but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride

C14H16Cl2Zr-4 — CID 173012534

IUPACbut-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]C=C[CH2-].[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C5H5.C4H6.2ClH.Zr/c2*1-2-4-5-3-1;1-3-4-2;;;/h2*1-3H,4H2;3-4H,1-2H2;2*1H;/q2*-1;-2;;;+2/p-2
InChIKeySNMYMHQAFPWDIX-UHFFFAOYSA-L
MW346.41 g/mol
LogP-2.17
Rot. Bonds

About but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride

but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride (PubChem CID 173012534) has the molecular formula C14H16Cl2Zr-4 and a molecular weight of 346.41 g/mol. Its IUPAC name is but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride.

Molecular Properties

Compound Namebut-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride
PubChem CID173012534
Molecular FormulaC14H16Cl2Zr-4
Molecular Weight346.41 g/mol
Exact Mass343.97
IUPAC Namebut-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]C=C[CH2-].[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C5H5.C4H6.2ClH.Zr/c2*1-2-4-5-3-1;1-3-4-2;;;/h2*1-3H,4H2;3-4H,1-2H2;2*1H;/q2*-1;-2;;;+2/p-2
InChIKeySNMYMHQAFPWDIX-UHFFFAOYSA-L
XLogP-2.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 5-2.17
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 but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride?
The IUPAC name of but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride (CID 173012534) is but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride.
What is the SMILES notation for but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride?
The canonical SMILES for but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride is [C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]C=C[CH2-].[Cl-].[Cl-].[Zr+2].
What is the InChIKey of but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride?
The InChIKey is SNMYMHQAFPWDIX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5.C4H6.2ClH.Zr/c2*1-2-4-5-3-1;1-3-4-2;;;/h2*1-3H,4H2;3-4H,1-2H2;2*1H;/q2*-1;-2;;;+2/p-2.
What are the key properties of but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride?
but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride has a molecular weight of 346.41 g/mol, XLogP of -2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride is sourced from PubChem (CID 173012534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).