cyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate)

C23H38HfO3 — CID 19693571

IUPACcyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate)
SMILESC=CCC(C)(C)[O-].C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].[C-]1=CC=CC1.[Hf+4]
InChIInChI=1S/3C6H11O.C5H5.Hf/c3*1-4-5-6(2,3)7;1-2-4-5-3-1;/h3*4H,1,5H2,2-3H3;1-3H,4H2;/q4*-1;+4
InChIKeyHFZKOSAWGHSPJA-UHFFFAOYSA-N
MW541.04 g/mol
LogP3.41
Rot. Bonds6

About cyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate)

cyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate) (PubChem CID 19693571) has the molecular formula C23H38HfO3 and a molecular weight of 541.04 g/mol. Its IUPAC name is cyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate).

Molecular Properties

Compound Namecyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate)
PubChem CID19693571
Molecular FormulaC23H38HfO3
Molecular Weight541.04 g/mol
Exact Mass542.23
IUPAC Namecyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate)
SMILESC=CCC(C)(C)[O-].C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].[C-]1=CC=CC1.[Hf+4]
InChIInChI=1S/3C6H11O.C5H5.Hf/c3*1-4-5-6(2,3)7;1-2-4-5-3-1;/h3*4H,1,5H2,2-3H3;1-3H,4H2;/q4*-1;+4
InChIKeyHFZKOSAWGHSPJA-UHFFFAOYSA-N
XLogP3.41
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.04
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate)?
The IUPAC name of cyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate) (CID 19693571) is cyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate).
What is the SMILES notation for cyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate)?
The canonical SMILES for cyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate) is C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].C=CCC(C)(C)[O-].[C-]1=CC=CC1.[Hf+4].
What is the InChIKey of cyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate)?
The InChIKey is HFZKOSAWGHSPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H11O.C5H5.Hf/c3*1-4-5-6(2,3)7;1-2-4-5-3-1;/h3*4H,1,5H2,2-3H3;1-3H,4H2;/q4*-1;+4.
What are the key properties of cyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate)?
cyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate) has a molecular weight of 541.04 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;hafnium(4+);tris(2-methylpent-4-en-2-olate) is sourced from PubChem (CID 19693571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).