2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium

C21H18F2IrN6O2-2 — CID 171434110

IUPAC2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium
SMILESCc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1nc(-c2[n-]c(=O)[nH]c(=O)c2C)n(C)n1.[Ir]
InChIInChI=1S/C12H8F2N.C9H11N5O2.Ir/c1-8-2-5-12(15-7-8)10-4-3-9(13)6-11(10)14;1-4-6(11-9(16)12-8(4)15)7-10-5(2)13-14(7)3;/h2-3,5-7H,1H3;1-3H3,(H2,11,12,15,16);/q-1;;/p-1
InChIKeyOYROPGUFAYRIRC-UHFFFAOYSA-M
MW616.63 g/mol
LogP2.24
Rot. Bonds2

About 2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium

2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium (PubChem CID 171434110) has the molecular formula C21H18F2IrN6O2-2 and a molecular weight of 616.63 g/mol. Its IUPAC name is 2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium.

Molecular Properties

Compound Name2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium
PubChem CID171434110
Molecular FormulaC21H18F2IrN6O2-2
Molecular Weight616.63 g/mol
Exact Mass617.11
IUPAC Name2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium
SMILESCc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1nc(-c2[n-]c(=O)[nH]c(=O)c2C)n(C)n1.[Ir]
InChIInChI=1S/C12H8F2N.C9H11N5O2.Ir/c1-8-2-5-12(15-7-8)10-4-3-9(13)6-11(10)14;1-4-6(11-9(16)12-8(4)15)7-10-5(2)13-14(7)3;/h2-3,5-7H,1H3;1-3H3,(H2,11,12,15,16);/q-1;;/p-1
InChIKeyOYROPGUFAYRIRC-UHFFFAOYSA-M
XLogP2.24
TPSA107.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.63
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium?
The IUPAC name of 2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium (CID 171434110) is 2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium.
What is the SMILES notation for 2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium?
The canonical SMILES for 2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium is Cc1ccc(-c2[c-]cc(F)cc2F)nc1.Cc1nc(-c2[n-]c(=O)[nH]c(=O)c2C)n(C)n1.[Ir].
What is the InChIKey of 2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium?
The InChIKey is OYROPGUFAYRIRC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8F2N.C9H11N5O2.Ir/c1-8-2-5-12(15-7-8)10-4-3-9(13)6-11(10)14;1-4-6(11-9(16)12-8(4)15)7-10-5(2)13-14(7)3;/h2-3,5-7H,1H3;1-3H3,(H2,11,12,15,16);/q-1;;/p-1.
What are the key properties of 2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium?
2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium has a molecular weight of 616.63 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorobenzene-6-id-1-yl)-5-methylpyridine;6-(2,5-dimethyl-1,2,4-triazol-3-yl)-5-methylpyrimidin-1-ide-2,4-dione;iridium is sourced from PubChem (CID 171434110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).