butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride

C18H30Cl2Zr — CID 172820694

IUPACbutane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride
SMILESCl.Cl.[CH2-]CCC.[CH2-]CCC.[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.2C4H9.2ClH.Zr/c2*1-2-4-5-3-1;2*1-3-4-2;;;/h2*1-5H;2*1,3-4H2,2H3;2*1H;/q4*-1;;;+4
InChIKeyIFPYUJUAWDMFIQ-UHFFFAOYSA-N
MW408.57 g/mol
LogP6.89
Rot. Bonds2

About butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride

butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride (PubChem CID 172820694) has the molecular formula C18H30Cl2Zr and a molecular weight of 408.57 g/mol. Its IUPAC name is butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride.

Molecular Properties

Compound Namebutane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride
PubChem CID172820694
Molecular FormulaC18H30Cl2Zr
Molecular Weight408.57 g/mol
Exact Mass406.08
IUPAC Namebutane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride
SMILESCl.Cl.[CH2-]CCC.[CH2-]CCC.[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1
InChIInChI=1S/2C5H5.2C4H9.2ClH.Zr/c2*1-2-4-5-3-1;2*1-3-4-2;;;/h2*1-5H;2*1,3-4H2,2H3;2*1H;/q4*-1;;;+4
InChIKeyIFPYUJUAWDMFIQ-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 56.89
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 butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride?
The IUPAC name of butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride (CID 172820694) is butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride.
What is the SMILES notation for butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride?
The canonical SMILES for butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride is Cl.Cl.[CH2-]CCC.[CH2-]CCC.[Zr+4].c1cc[cH-]c1.c1cc[cH-]c1.
What is the InChIKey of butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride?
The InChIKey is IFPYUJUAWDMFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5.2C4H9.2ClH.Zr/c2*1-2-4-5-3-1;2*1-3-4-2;;;/h2*1-5H;2*1,3-4H2,2H3;2*1H;/q4*-1;;;+4.
What are the key properties of butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride?
butane;bis(cyclopenta-1,3-diene);zirconium(4+);dihydrochloride has a molecular weight of 408.57 g/mol, XLogP of 6.89, 2 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(4+);dihydrochloride is sourced from PubChem (CID 172820694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).