hafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)

C60H44HfO8 — CID 139079464

IUPAChafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
SMILESO=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Hf+4]
InChIInChI=1S/4C15H12O2.Hf/c4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h4*1-11,16H;/q;;;;+4/p-4/b4*14-11-;
InChIKeyFEFQTDQSUHJHFT-BRKFAOLDSA-J
MW1071.49 g/mol
LogP9.08
Rot. Bonds12

About hafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)

hafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) (PubChem CID 139079464) has the molecular formula C60H44HfO8 and a molecular weight of 1071.49 g/mol. Its IUPAC name is hafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate).

Molecular Properties

Compound Namehafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
PubChem CID139079464
Molecular FormulaC60H44HfO8
Molecular Weight1071.49 g/mol
Exact Mass1072.25
IUPAC Namehafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)
SMILESO=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Hf+4]
InChIInChI=1S/4C15H12O2.Hf/c4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h4*1-11,16H;/q;;;;+4/p-4/b4*14-11-;
InChIKeyFEFQTDQSUHJHFT-BRKFAOLDSA-J
XLogP9.08
TPSA160.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.49
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(1Z,4E)-1-Hydroxy-1,5-diphenyl-1,4-pentadien-3-one
CID 6450843
Zirconium 1,4-dicarboxybenzene MOF (UiO-66)
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Basolite(R) Z377
CID 163323435
Bis(benzoyloxy)(triphenyl)-lambda~5~-stibane
CID 16685126
[(Z)-4-oxo-1,4-diphenyl-3-tritert-butylphosphaniumylbut-1-enoxy]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
CID 102289183
Tris(4-fluorophenyl)antimony dibenzoate
CID 129770095
tricopper;hexakis((Z)-3-oxo-1,3-bis[4-(trifluoromethyl)phenyl]prop-1-en-1-olate)
CID 139118576
[4-[6-[4-Bis(2,4,6-trimethylphenyl)boranylphenyl]-2,2-difluoro-1-oxa-3-oxonia-2-boranuidacyclohexa-3,5-dien-4-yl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 139142071

Frequently Asked Questions

What is the IUPAC name of hafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?
The IUPAC name of hafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) (CID 139079464) is hafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate).
What is the SMILES notation for hafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?
The canonical SMILES for hafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) is O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.O=C(/C=C(\[O-])c1ccccc1)c1ccccc1.[Hf+4].
What is the InChIKey of hafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?
The InChIKey is FEFQTDQSUHJHFT-BRKFAOLDSA-J. The full InChI is InChI=1S/4C15H12O2.Hf/c4*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h4*1-11,16H;/q;;;;+4/p-4/b4*14-11-;.
What are the key properties of hafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate)?
hafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) has a molecular weight of 1071.49 g/mol, XLogP of 9.08, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium(4+);tetrakis((Z)-3-oxo-1,3-diphenylprop-1-en-1-olate) is sourced from PubChem (CID 139079464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).