iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

C18H13F3IrN6-2 — CID 59800431

IUPACiridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCn1cnc(-c2[c-]cccc2)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C10H9N2.C8H4F3N4.Ir/c1-12-7-10(11-8-12)9-5-3-2-4-6-9;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2-5,7-8H,1H3;1-4H;/q2*-1;
InChIKeyFVRZQCAHOAAMJO-UHFFFAOYSA-N
MW562.56 g/mol
LogP3.40
Rot. Bonds2

About iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine

iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 59800431) has the molecular formula C18H13F3IrN6-2 and a molecular weight of 562.56 g/mol. Its IUPAC name is iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Nameiridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID59800431
Molecular FormulaC18H13F3IrN6-2
Molecular Weight562.56 g/mol
Exact Mass563.08
IUPAC Nameiridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESCn1cnc(-c2[c-]cccc2)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir]
InChIInChI=1S/C10H9N2.C8H4F3N4.Ir/c1-12-7-10(11-8-12)9-5-3-2-4-6-9;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2-5,7-8H,1H3;1-4H;/q2*-1;
InChIKeyFVRZQCAHOAAMJO-UHFFFAOYSA-N
XLogP3.40
TPSA70.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US10399985, Example 20
CID 118278203
US10399985, Example 19
CID 118278204
US10399985, Example 17
CID 118278237
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-ethyl]-7-fluoro-5H-imidazo[2,1-a]isoindole
CID 69670870
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-5H-imidazo[2,1-a]isoindole
CID 69670974
US8796304, 2-[2-(5-Methyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-ethyl]-5H-imidazo[2,1-a]isoindole
CID 69670828
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-ethyl]-6-fluoro-5H-imidazo[2,1-a]isoindole
CID 69670942
US8796304, 2-[2-(5,8-Dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)-ethyl]-8-fluoro-5H-imidazo[2,1-a]isoindole
CID 69671002
2-Methyl-6-(2-(1-methyl-3-(pyrrolidin-1-yl)-1H-1,2,4-triazol-5-yl)ethyl)imidazo[1,2-b]pyridazine
CID 75201476
2-[[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 53571521
5-Methyl-2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyridine
CID 53590798
2-[[2-[(3,5-Dimethyl-1,2,4-triazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-5-methylimidazo[1,2-a]pyridine
CID 53601733

Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 59800431) is iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is Cn1cnc(-c2[c-]cccc2)c1.FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].
What is the InChIKey of iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is FVRZQCAHOAAMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2.C8H4F3N4.Ir/c1-12-7-10(11-8-12)9-5-3-2-4-6-9;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h2-5,7-8H,1H3;1-4H;/q2*-1;.
What are the key properties of iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 562.56 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-4-phenylimidazole;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 59800431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).