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

C20H30Zr — CID 18003155

IUPACbis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+)
SMILESCCCCC1=CC[C-]=C1C.CCCCC1=CC[C-]=C1C.[Zr+2]
InChIInChI=1S/2C10H15.Zr/c2*1-3-4-7-10-8-5-6-9(10)2;/h2*8H,3-5,7H2,1-2H3;/q2*-1;+2
InChIKeyXPMOELWUIPDPSK-UHFFFAOYSA-N
MW361.68 g/mol
LogP6.51
Rot. Bonds6

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

bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+) (PubChem CID 18003155) has the molecular formula C20H30Zr and a molecular weight of 361.68 g/mol. Its IUPAC name is bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+).

Molecular Properties

Compound Namebis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+)
PubChem CID18003155
Molecular FormulaC20H30Zr
Molecular Weight361.68 g/mol
Exact Mass360.14
IUPAC Namebis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+)
SMILESCCCCC1=CC[C-]=C1C.CCCCC1=CC[C-]=C1C.[Zr+2]
InChIInChI=1S/2C10H15.Zr/c2*1-3-4-7-10-8-5-6-9(10)2;/h2*8H,3-5,7H2,1-2H3;/q2*-1;+2
InChIKeyXPMOELWUIPDPSK-UHFFFAOYSA-N
XLogP6.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.68
LogP ≤ 56.51
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 bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+)?
The IUPAC name of bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+) (CID 18003155) is bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+).
What is the SMILES notation for bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+)?
The canonical SMILES for bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+) is CCCCC1=CC[C-]=C1C.CCCCC1=CC[C-]=C1C.[Zr+2].
What is the InChIKey of bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+)?
The InChIKey is XPMOELWUIPDPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H15.Zr/c2*1-3-4-7-10-8-5-6-9(10)2;/h2*8H,3-5,7H2,1-2H3;/q2*-1;+2.
What are the key properties of bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+)?
bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+) has a molecular weight of 361.68 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyl-3-methylcyclopenta-1,3-diene);zirconium(2+) is sourced from PubChem (CID 18003155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).