iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)

C33H57IrO6 — CID 174840957

IUPACiridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
SMILES[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[Ir+3]
InChIInChI=1S/3C11H19O2.Ir/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*1,7H2,2-6H3;/q3*-1;+3
InChIKeyKAVRFHXVJTYYHV-UHFFFAOYSA-N
MW742.03 g/mol
LogP7.26
Rot. Bonds9

About iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)

iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione) (PubChem CID 174840957) has the molecular formula C33H57IrO6 and a molecular weight of 742.03 g/mol. Its IUPAC name is iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione).

Molecular Properties

Compound Nameiridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
PubChem CID174840957
Molecular FormulaC33H57IrO6
Molecular Weight742.03 g/mol
Exact Mass742.38
IUPAC Nameiridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
SMILES[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[Ir+3]
InChIInChI=1S/3C11H19O2.Ir/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*1,7H2,2-6H3;/q3*-1;+3
InChIKeyKAVRFHXVJTYYHV-UHFFFAOYSA-N
XLogP7.26
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.03
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);neodymium(3+)
CID 174851540
tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);ytterbium(3+)
CID 175018021
dysprosium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 174851533
iron(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)
CID 90213888
bis(2-methanidyl-2,6,6-trimethylheptane-3,5-dione);zirconium(2+)
CID 175034885
praseodymium;2,2,6,6-tetramethylheptane-3,5-dione
CID 139531007
calcium 2,2,6,6-tetramethylheptane-3,5-dione
CID 21192278
calcium;hydride;2,2,6,6-tetramethylheptane-3,5-dione
CID 173276240
oxovanadium;bis(2,2,6,6-tetramethylheptane-3,5-dione)
CID 88830247
5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
CID 174907853
zinc bis(5,5-dimethylhexane-2,4-dione)
CID 134608015
tris(2,2,6,6-tetramethyl-3,5-dioxoheptanoic acid);yttrium
CID 154733258

Frequently Asked Questions

What is the IUPAC name of iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)?
The IUPAC name of iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione) (CID 174840957) is iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione).
What is the SMILES notation for iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)?
The canonical SMILES for iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione) is [CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[CH2-]C(C)(C)C(=O)CC(=O)C(C)(C)C.[Ir+3].
What is the InChIKey of iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)?
The InChIKey is KAVRFHXVJTYYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H19O2.Ir/c3*1-10(2,3)8(12)7-9(13)11(4,5)6;/h3*1,7H2,2-6H3;/q3*-1;+3.
What are the key properties of iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione)?
iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione) has a molecular weight of 742.03 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);tris(2-methanidyl-2,6,6-trimethylheptane-3,5-dione) is sourced from PubChem (CID 174840957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).