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

C14H18Cl2Zr-4 — CID 87126430

IUPACbutane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]CC[CH2-].[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C5H5.C4H8.2ClH.Zr/c2*1-2-4-5-3-1;1-3-4-2;;;/h2*1-3H,4H2;1-4H2;2*1H;/q2*-1;-2;;;+2/p-2
InChIKeyUVNVRBPZXKRVAO-UHFFFAOYSA-L
MW348.43 g/mol
LogP-1.95
Rot. Bonds1

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

butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride (PubChem CID 87126430) has the molecular formula C14H18Cl2Zr-4 and a molecular weight of 348.43 g/mol. Its IUPAC name is butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride.

Molecular Properties

Compound Namebutane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride
PubChem CID87126430
Molecular FormulaC14H18Cl2Zr-4
Molecular Weight348.43 g/mol
Exact Mass345.99
IUPAC Namebutane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride
SMILES[C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]CC[CH2-].[Cl-].[Cl-].[Zr+2]
InChIInChI=1S/2C5H5.C4H8.2ClH.Zr/c2*1-2-4-5-3-1;1-3-4-2;;;/h2*1-3H,4H2;1-4H2;2*1H;/q2*-1;-2;;;+2/p-2
InChIKeyUVNVRBPZXKRVAO-UHFFFAOYSA-L
XLogP-1.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 5-1.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butane;cyclopenta-1,3-diene;zirconium(2+);dichloride
CID 87301075
tris(cyclopenta-1,3-diene);tris(zirconium(2+));trichloride
CID 22239884
butane;bis(cyclopenta-1,3-diene);iron(3+)
CID 19900891
cyclopenta-1,3-diene;zirconium(4+);tetrachloride
CID 173166771
bis(cyclopenta-1,3-diene);rhodium(2+);chloride
CID 18934400
hexakis(cyclopenta-1,3-diene);tris(niobium(2+));trichloride
CID 21269223
bis(cyclopenta-1,3-diene);zirconium(2+);dihydrobromide
CID 87133398
but-2-ene;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride
CID 173012534
bis(cyclopenta-1,3-diene);propane;titanium(4+)
CID 21256119
cyclopenta-1,3-diene;platinum;propane
CID 175387408
magnesium;cyclopenta-1,3-diene;propane
CID 140515591
butane;carbanide;cyclopenta-1,3-diene;manganese(3+)
CID 174921078

Frequently Asked Questions

What is the IUPAC name of butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride?
The IUPAC name of butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride (CID 87126430) is butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride.
What is the SMILES notation for butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride?
The canonical SMILES for butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride is [C-]1=CC=CC1.[C-]1=CC=CC1.[CH2-]CC[CH2-].[Cl-].[Cl-].[Zr+2].
What is the InChIKey of butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride?
The InChIKey is UVNVRBPZXKRVAO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C5H5.C4H8.2ClH.Zr/c2*1-2-4-5-3-1;1-3-4-2;;;/h2*1-3H,4H2;1-4H2;2*1H;/q2*-1;-2;;;+2/p-2.
What are the key properties of butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride?
butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride has a molecular weight of 348.43 g/mol, XLogP of -1.95, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(cyclopenta-1,3-diene);zirconium(2+);dichloride is sourced from PubChem (CID 87126430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).