iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine

C21H16IrN4O2-2 — CID 171434098

IUPACiridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine
SMILESCc1c(-c2ccccn2)[n-]c(=O)[nH]c1=O.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C10H9N3O2.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6-8(7-4-2-3-5-11-7)12-10(15)13-9(6)14;/h1-6,8-9H;2-5H,1H3,(H2,12,13,14,15);/q-1;;/p-1
InChIKeyHWJNAAGHIMPYHQ-UHFFFAOYSA-M
MW548.60 g/mol
LogP2.61
Rot. Bonds2

About iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine

iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine (PubChem CID 171434098) has the molecular formula C21H16IrN4O2-2 and a molecular weight of 548.60 g/mol. Its IUPAC name is iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine
PubChem CID171434098
Molecular FormulaC21H16IrN4O2-2
Molecular Weight548.60 g/mol
Exact Mass549.09
IUPAC Nameiridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine
SMILESCc1c(-c2ccccn2)[n-]c(=O)[nH]c1=O.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C10H9N3O2.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6-8(7-4-2-3-5-11-7)12-10(15)13-9(6)14;/h1-6,8-9H;2-5H,1H3,(H2,12,13,14,15);/q-1;;/p-1
InChIKeyHWJNAAGHIMPYHQ-UHFFFAOYSA-M
XLogP2.61
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.60
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 23386734
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formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
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iridium;2-phenylpyridine;pyridine-2-carboxylic acid
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iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
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iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine?
The IUPAC name of iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine (CID 171434098) is iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine.
What is the SMILES notation for iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine?
The canonical SMILES for iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine is Cc1c(-c2ccccn2)[n-]c(=O)[nH]c1=O.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine?
The InChIKey is HWJNAAGHIMPYHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8N.C10H9N3O2.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-6-8(7-4-2-3-5-11-7)12-10(15)13-9(6)14;/h1-6,8-9H;2-5H,1H3,(H2,12,13,14,15);/q-1;;/p-1.
What are the key properties of iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine?
iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine has a molecular weight of 548.60 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine is sourced from PubChem (CID 171434098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).