hafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol)

C26H42HfO2-2 — CID 18688391

IUPAChafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol)
SMILESCCCO.CCCO.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[Hf]
InChIInChI=1S/2C10H13.2C3H8O.Hf/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;;;
InChIKeyQEDCRCAFCMSGDP-UHFFFAOYSA-N
MW565.11 g/mol
LogP6.37
Rot. Bonds4

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

hafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol) (PubChem CID 18688391) has the molecular formula C26H42HfO2-2 and a molecular weight of 565.11 g/mol. Its IUPAC name is hafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol).

Molecular Properties

Compound Namehafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol)
PubChem CID18688391
Molecular FormulaC26H42HfO2-2
Molecular Weight565.11 g/mol
Exact Mass566.27
IUPAC Namehafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol)
SMILESCCCO.CCCO.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[Hf]
InChIInChI=1S/2C10H13.2C3H8O.Hf/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;;;
InChIKeyQEDCRCAFCMSGDP-UHFFFAOYSA-N
XLogP6.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.11
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 hafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol)?
The IUPAC name of hafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol) (CID 18688391) is hafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol).
What is the SMILES notation for hafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol)?
The canonical SMILES for hafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol) is CCCO.CCCO.[CH2-]C(C)(C)c1ccccc1.[CH2-]C(C)(C)c1ccccc1.[Hf].
What is the InChIKey of hafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol)?
The InChIKey is QEDCRCAFCMSGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13.2C3H8O.Hf/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;;;.
What are the key properties of hafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol)?
hafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol) has a molecular weight of 565.11 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 hafnium;bis(2-methanidylpropan-2-ylbenzene);bis(propan-1-ol) is sourced from PubChem (CID 18688391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).