methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+)

C13H18Zr — CID 22027318

IUPACmethane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+)
SMILESC.CC1=[C-]CC=C1.CC1=[C-]CC=C1.[Zr+2]
InChIInChI=1S/2C6H7.CH4.Zr/c2*1-6-4-2-3-5-6;;/h2*2,4H,3H2,1H3;1H4;/q2*-1;;+2
InChIKeyKOLPUPKXLGMIAM-UHFFFAOYSA-N
MW265.51 g/mol
LogP4.03
Rot. Bonds

About methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+)

methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+) (PubChem CID 22027318) has the molecular formula C13H18Zr and a molecular weight of 265.51 g/mol. Its IUPAC name is methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namemethane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+)
PubChem CID22027318
Molecular FormulaC13H18Zr
Molecular Weight265.51 g/mol
Exact Mass264.05
IUPAC Namemethane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+)
SMILESC.CC1=[C-]CC=C1.CC1=[C-]CC=C1.[Zr+2]
InChIInChI=1S/2C6H7.CH4.Zr/c2*1-6-4-2-3-5-6;;/h2*2,4H,3H2,1H3;1H4;/q2*-1;;+2
InChIKeyKOLPUPKXLGMIAM-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.51
LogP ≤ 54.03
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 methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+) (CID 22027318) is methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+) is C.CC1=[C-]CC=C1.CC1=[C-]CC=C1.[Zr+2].
What is the InChIKey of methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is KOLPUPKXLGMIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7.CH4.Zr/c2*1-6-4-2-3-5-6;;/h2*2,4H,3H2,1H3;1H4;/q2*-1;;+2.
What are the key properties of methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+)?
methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 265.51 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(2-methylcyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 22027318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).