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

C21H16IrN4O2-2 — CID 171434089

IUPACiridium;5-methyl-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione
SMILESCc1ccc(-c2[c-]cccc2)nc1.O=c1cc(-c2ccccn2)[n-]c(=O)[nH]1.[Ir]
InChIInChI=1S/C12H10N.C9H7N3O2.Ir/c1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;13-8-5-7(11-9(14)12-8)6-3-1-2-4-10-6;/h2-5,7-9H,1H3;1-5H,(H2,11,12,13,14);/q-1;;/p-1
InChIKeySWBIRBTXAUCUNA-UHFFFAOYSA-M
MW548.60 g/mol
LogP2.61
Rot. Bonds2

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

iridium;5-methyl-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione (PubChem CID 171434089) has the molecular formula C21H16IrN4O2-2 and a molecular weight of 548.60 g/mol. Its IUPAC name is iridium;5-methyl-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione.

Molecular Properties

Compound Nameiridium;5-methyl-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione
PubChem CID171434089
Molecular FormulaC21H16IrN4O2-2
Molecular Weight548.60 g/mol
Exact Mass549.09
IUPAC Nameiridium;5-methyl-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione
SMILESCc1ccc(-c2[c-]cccc2)nc1.O=c1cc(-c2ccccn2)[n-]c(=O)[nH]1.[Ir]
InChIInChI=1S/C12H10N.C9H7N3O2.Ir/c1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;13-8-5-7(11-9(14)12-8)6-3-1-2-4-10-6;/h2-5,7-9H,1H3;1-5H,(H2,11,12,13,14);/q-1;;/p-1
InChIKeySWBIRBTXAUCUNA-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

iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
pentakis(iridium);pentakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine;bis(4-methyl-2-phenylpyridine);bis(5-methyl-2-phenylpyridine)
CID 159709383
iridium;5-methyl-6-pyridin-2-ylpyrimidin-1-ide-2,4-dione;2-phenylpyridine
CID 171434098
iridium;5-methyl-2-phenylpyridine;2-[3-(1-phenylethyl)benzene-6-id-1-yl]pyridine
CID 162710156
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;4-methyl-2-phenyl-5-pyridin-2-ylpyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412527
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
iridium;3-(3-methylbenzene-6-id-1-yl)isoquinoline;2-phenylpyridine
CID 155620539
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
2-(1,2-diaza-3-azanidacyclopenta-1,4-dien-4-yl)pyridine;iridium;2-phenylpyridine
CID 59800441
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
iridium;2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzothiophen-7-id-3-yl]silane
CID 155608412

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione?
The IUPAC name of iridium;5-methyl-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione (CID 171434089) is iridium;5-methyl-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione.
What is the SMILES notation for iridium;5-methyl-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione?
The canonical SMILES for iridium;5-methyl-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione is Cc1ccc(-c2[c-]cccc2)nc1.O=c1cc(-c2ccccn2)[n-]c(=O)[nH]1.[Ir].
What is the InChIKey of iridium;5-methyl-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione?
The InChIKey is SWBIRBTXAUCUNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H10N.C9H7N3O2.Ir/c1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;13-8-5-7(11-9(14)12-8)6-3-1-2-4-10-6;/h2-5,7-9H,1H3;1-5H,(H2,11,12,13,14);/q-1;;/p-1.
What are the key properties of iridium;5-methyl-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione?
iridium;5-methyl-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione 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-2-phenylpyridine;6-pyridin-2-ylpyrimidin-1-ide-2,4-dione is sourced from PubChem (CID 171434089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).