hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium)

C45H39HfO6+3 — CID 22834135

IUPAChafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium)
SMILES[H]/[O+]=C(/C=C(\O)c1ccccc1)c1ccccc1.[H]/[O+]=C(/C=C(\O)c1ccccc1)c1ccccc1.[H]/[O+]=C(/C=C(\O)c1ccccc1)c1ccccc1.[Hf]
InChIInChI=1S/3C15H12O2.Hf/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h3*1-11,16H;/p+3/b3*14-11-;
InChIKeyKQWLIMYUSOQUNT-VPWWGWCISA-Q
MW854.29 g/mol
LogP9.53
Rot. Bonds9

About hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium)

hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium) (PubChem CID 22834135) has the molecular formula C45H39HfO6+3 and a molecular weight of 854.29 g/mol. Its IUPAC name is hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium).

Molecular Properties

Compound Namehafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium)
PubChem CID22834135
Molecular FormulaC45H39HfO6+3
Molecular Weight854.29 g/mol
Exact Mass855.22
IUPAC Namehafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium)
SMILES[H]/[O+]=C(/C=C(\O)c1ccccc1)c1ccccc1.[H]/[O+]=C(/C=C(\O)c1ccccc1)c1ccccc1.[H]/[O+]=C(/C=C(\O)c1ccccc1)c1ccccc1.[Hf]
InChIInChI=1S/3C15H12O2.Hf/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h3*1-11,16H;/p+3/b3*14-11-;
InChIKeyKQWLIMYUSOQUNT-VPWWGWCISA-Q
XLogP9.53
TPSA124.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.29
LogP ≤ 59.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium)?
The IUPAC name of hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium) (CID 22834135) is hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium).
What is the SMILES notation for hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium)?
The canonical SMILES for hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium) is [H]/[O+]=C(/C=C(\O)c1ccccc1)c1ccccc1.[H]/[O+]=C(/C=C(\O)c1ccccc1)c1ccccc1.[H]/[O+]=C(/C=C(\O)c1ccccc1)c1ccccc1.[Hf].
What is the InChIKey of hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium)?
The InChIKey is KQWLIMYUSOQUNT-VPWWGWCISA-Q. The full InChI is InChI=1S/3C15H12O2.Hf/c3*16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;/h3*1-11,16H;/p+3/b3*14-11-;.
What are the key properties of hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium)?
hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium) has a molecular weight of 854.29 g/mol, XLogP of 9.53, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium;tris([(Z)-3-hydroxy-1,3-diphenylprop-2-enylidene]oxidanium) is sourced from PubChem (CID 22834135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).