iridium;pentane-2,4-diol;2-phenylpyridine

C16H20IrNO2- — CID 20746436

IUPACiridium;pentane-2,4-diol;2-phenylpyridine
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C5H12O2.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h1-6,8-9H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyCHZKNLYMCMQKGZ-UHFFFAOYSA-N
MW450.56 g/mol
LogP2.68
Rot. Bonds3

About iridium;pentane-2,4-diol;2-phenylpyridine

iridium;pentane-2,4-diol;2-phenylpyridine (PubChem CID 20746436) has the molecular formula C16H20IrNO2- and a molecular weight of 450.56 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;2-phenylpyridine
PubChem CID20746436
Molecular FormulaC16H20IrNO2-
Molecular Weight450.56 g/mol
Exact Mass451.11
IUPAC Nameiridium;pentane-2,4-diol;2-phenylpyridine
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C5H12O2.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h1-6,8-9H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyCHZKNLYMCMQKGZ-UHFFFAOYSA-N
XLogP2.68
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;2-phenylpyridine?
The IUPAC name of iridium;pentane-2,4-diol;2-phenylpyridine (CID 20746436) is iridium;pentane-2,4-diol;2-phenylpyridine.
What is the SMILES notation for iridium;pentane-2,4-diol;2-phenylpyridine?
The canonical SMILES for iridium;pentane-2,4-diol;2-phenylpyridine is CC(O)CC(C)O.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;pentane-2,4-diol;2-phenylpyridine?
The InChIKey is CHZKNLYMCMQKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N.C5H12O2.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h1-6,8-9H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;2-phenylpyridine?
iridium;pentane-2,4-diol;2-phenylpyridine has a molecular weight of 450.56 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;2-phenylpyridine is sourced from PubChem (CID 20746436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).