hafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate)

C33H28HfO6 — CID 160835500

IUPAChafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate)
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Hf+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.3C8H8O2.Hf/c1-2-5-9-7-3-6-8(9)4-1;3*1-6-2-4-7(5-3-6)8(9)10;/h1-7H;3*2-5H,1H3,(H,9,10);/q-1;;;;+4/p-3
InChIKeySHIYHYYXBLOWHA-UHFFFAOYSA-K
MW699.07 g/mol
LogP3.63
Rot. Bonds3

About hafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate)

hafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate) (PubChem CID 160835500) has the molecular formula C33H28HfO6 and a molecular weight of 699.07 g/mol. Its IUPAC name is hafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate).

Molecular Properties

Compound Namehafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate)
PubChem CID160835500
Molecular FormulaC33H28HfO6
Molecular Weight699.07 g/mol
Exact Mass700.14
IUPAC Namehafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate)
SMILESCc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Hf+4].c1ccc2[cH-]ccc2c1
InChIInChI=1S/C9H7.3C8H8O2.Hf/c1-2-5-9-7-3-6-8(9)4-1;3*1-6-2-4-7(5-3-6)8(9)10;/h1-7H;3*2-5H,1H3,(H,9,10);/q-1;;;;+4/p-3
InChIKeySHIYHYYXBLOWHA-UHFFFAOYSA-K
XLogP3.63
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500699.07
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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1H-inden-1-ide;titanium;dihydrochloride
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tris(2,2-dimethylpropanoic acid);1H-inden-1-ide;zirconium
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CID 173187790
CID 173187790
carbanide;1H-inden-1-ide;titanium(3+);trichloride
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Frequently Asked Questions

What is the IUPAC name of hafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate)?
The IUPAC name of hafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate) (CID 160835500) is hafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate).
What is the SMILES notation for hafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate)?
The canonical SMILES for hafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate) is Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.Cc1ccc(C(=O)[O-])cc1.[Hf+4].c1ccc2[cH-]ccc2c1.
What is the InChIKey of hafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate)?
The InChIKey is SHIYHYYXBLOWHA-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H7.3C8H8O2.Hf/c1-2-5-9-7-3-6-8(9)4-1;3*1-6-2-4-7(5-3-6)8(9)10;/h1-7H;3*2-5H,1H3,(H,9,10);/q-1;;;;+4/p-3.
What are the key properties of hafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate)?
hafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate) has a molecular weight of 699.07 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium(4+);1H-inden-1-ide;tris(4-methylbenzoate) is sourced from PubChem (CID 160835500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).