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

C22H36Zr — CID 173239906

IUPACbutane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+)
SMILESCC(C)CC1=[C-]CC=C1.CC(C)CC1=[C-]CC=C1.CCCC.[Zr+2]
InChIInChI=1S/2C9H13.C4H10.Zr/c2*1-8(2)7-9-5-3-4-6-9;1-3-4-2;/h2*3,5,8H,4,7H2,1-2H3;3-4H2,1-2H3;/q2*-1;;+2
InChIKeyYCLWVLUUNJHSNH-UHFFFAOYSA-N
MW391.75 g/mol
LogP7.25
Rot. Bonds5

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

butane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+) (PubChem CID 173239906) has the molecular formula C22H36Zr and a molecular weight of 391.75 g/mol. Its IUPAC name is butane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebutane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+)
PubChem CID173239906
Molecular FormulaC22H36Zr
Molecular Weight391.75 g/mol
Exact Mass390.19
IUPAC Namebutane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+)
SMILESCC(C)CC1=[C-]CC=C1.CC(C)CC1=[C-]CC=C1.CCCC.[Zr+2]
InChIInChI=1S/2C9H13.C4H10.Zr/c2*1-8(2)7-9-5-3-4-6-9;1-3-4-2;/h2*3,5,8H,4,7H2,1-2H3;3-4H2,1-2H3;/q2*-1;;+2
InChIKeyYCLWVLUUNJHSNH-UHFFFAOYSA-N
XLogP7.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.75
LogP ≤ 57.25
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(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of butane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+) (CID 173239906) is butane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for butane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for butane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+) is CC(C)CC1=[C-]CC=C1.CC(C)CC1=[C-]CC=C1.CCCC.[Zr+2].
What is the InChIKey of butane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is YCLWVLUUNJHSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13.C4H10.Zr/c2*1-8(2)7-9-5-3-4-6-9;1-3-4-2;/h2*3,5,8H,4,7H2,1-2H3;3-4H2,1-2H3;/q2*-1;;+2.
What are the key properties of butane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+)?
butane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 391.75 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;bis(2-(2-methylpropyl)cyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 173239906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).