tetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+))

C24H16Fe2HfO8 — CID 178076225

IUPACtetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+))
SMILES[Fe+2].[Fe+2].[Hf+4].[O-]C([O-])=C1C=CC=C1.[O-]C([O-])=C1C=CC=C1.[O-]C([O-])=C1C=CC=C1.[O-]C([O-])=C1C=CC=C1
InChIInChI=1S/4C6H6O2.2Fe.Hf/c4*7-6(8)5-3-1-2-4-5;;;/h4*1-4,7-8H;;;/q;;;;2*+2;+4/p-8
InChIKeyHKDRUHBZBFOVBH-UHFFFAOYSA-F
MW722.56 g/mol
LogP-3.83
Rot. Bonds

About tetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+))

tetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+)) (PubChem CID 178076225) has the molecular formula C24H16Fe2HfO8 and a molecular weight of 722.56 g/mol. Its IUPAC name is tetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+)).

Molecular Properties

Compound Nametetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+))
PubChem CID178076225
Molecular FormulaC24H16Fe2HfO8
Molecular Weight722.56 g/mol
Exact Mass723.90
IUPAC Nametetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+))
SMILES[Fe+2].[Fe+2].[Hf+4].[O-]C([O-])=C1C=CC=C1.[O-]C([O-])=C1C=CC=C1.[O-]C([O-])=C1C=CC=C1.[O-]C([O-])=C1C=CC=C1
InChIInChI=1S/4C6H6O2.2Fe.Hf/c4*7-6(8)5-3-1-2-4-5;;;/h4*1-4,7-8H;;;/q;;;;2*+2;+4/p-8
InChIKeyHKDRUHBZBFOVBH-UHFFFAOYSA-F
XLogP-3.83
TPSA184.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500722.56
LogP ≤ 5-3.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidenemethanediolate;iron(2+)
CID 175693136
bis(cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate);ruthenium(2+)
CID 158604090
cobalt(2+);bis(cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate)
CID 157122316
bis(cyclopenta-2,4-dien-1-ylidene(hydroxy)methanolate);iron
CID 171395328
1-cyclopenta-2,4-dien-1-ylidene-2,2-dimethylpropan-1-olate
CID 12725581
carbon monoxide;1-cyclopenta-2,4-dien-1-ylideneethanolate;manganese
CID 12618807
bis(1-cyclopenta-2,4-dien-1-ylidenepent-2-en-1-olate);iron(2+)
CID 157072709
5-(difluoromethylidene)cyclopenta-1,3-diene
CID 13428390
2,2-dichloro-1-cyclopenta-2,4-dien-1-ylideneethanol
CID 12723680
cyclopenta-1,3-diene;cyclopenta-2,4-dien-1-ylidene(hydrazinyl)methanolate;iron
CID 171395327
bis((E)-1-cyclopenta-2,4-dien-1-ylidene-3-phenylprop-2-en-1-olate);iron(2+)
CID 50922660
[amino(tert-butyl)amino]-cyclopenta-2,4-dien-1-ylidenemethanolate
CID 3764166

Frequently Asked Questions

What is the IUPAC name of tetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+))?
The IUPAC name of tetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+)) (CID 178076225) is tetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+)).
What is the SMILES notation for tetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+))?
The canonical SMILES for tetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+)) is [Fe+2].[Fe+2].[Hf+4].[O-]C([O-])=C1C=CC=C1.[O-]C([O-])=C1C=CC=C1.[O-]C([O-])=C1C=CC=C1.[O-]C([O-])=C1C=CC=C1.
What is the InChIKey of tetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+))?
The InChIKey is HKDRUHBZBFOVBH-UHFFFAOYSA-F. The full InChI is InChI=1S/4C6H6O2.2Fe.Hf/c4*7-6(8)5-3-1-2-4-5;;;/h4*1-4,7-8H;;;/q;;;;2*+2;+4/p-8.
What are the key properties of tetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+))?
tetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+)) has a molecular weight of 722.56 g/mol, XLogP of -3.83, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(cyclopenta-2,4-dien-1-ylidenemethanediolate);hafnium(4+);bis(iron(2+)) is sourced from PubChem (CID 178076225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).