bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+)

C26H42O2Zr — CID 18688371

IUPACbis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+)
SMILESCCCO.CCCO.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[Zr+2]
InChIInChI=1S/2C10H13.2C3H8O.Zr/c2*1-10(2,3)9-7-5-4-6-8-9;2*1-2-3-4;/h2*4-8H,1H2,2-3H3;2*4H,2-3H2,1H3;/q2*-1;;;+2
InChIKeyWMVIWILNSWQROT-UHFFFAOYSA-N
MW477.84 g/mol
LogP6.37
Rot. Bonds4

About bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+)

bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+) (PubChem CID 18688371) has the molecular formula C26H42O2Zr and a molecular weight of 477.84 g/mol. Its IUPAC name is bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+).

Molecular Properties

Compound Namebis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+)
PubChem CID18688371
Molecular FormulaC26H42O2Zr
Molecular Weight477.84 g/mol
Exact Mass476.22
IUPAC Namebis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+)
SMILESCCCO.CCCO.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[Zr+2]
InChIInChI=1S/2C10H13.2C3H8O.Zr/c2*1-10(2,3)9-7-5-4-6-8-9;2*1-2-3-4;/h2*4-8H,1H2,2-3H3;2*4H,2-3H2,1H3;/q2*-1;;;+2
InChIKeyWMVIWILNSWQROT-UHFFFAOYSA-N
XLogP6.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.84
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+)?
The IUPAC name of bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+) (CID 18688371) is bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+).
What is the SMILES notation for bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+)?
The canonical SMILES for bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+) is CCCO.CCCO.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[Zr+2].
What is the InChIKey of bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+)?
The InChIKey is WMVIWILNSWQROT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13.2C3H8O.Zr/c2*1-10(2,3)9-7-5-4-6-8-9;2*1-2-3-4;/h2*4-8H,1H2,2-3H3;2*4H,2-3H2,1H3;/q2*-1;;;+2.
What are the key properties of bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+)?
bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+) has a molecular weight of 477.84 g/mol, XLogP of 6.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol);zirconium(2+) is sourced from PubChem (CID 18688371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).