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

C24H17F3IrN6-2 — CID 59800443

IUPAC1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESFC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[c-]1ccccc1-c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C16H13N2.C8H4F3N4.Ir/c1-3-7-14(8-4-1)11-18-12-16(17-13-18)15-9-5-2-6-10-15;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1-9,12-13H,11H2;1-4H;/q2*-1;
InChIKeyGTAZDHKKPCTWPB-UHFFFAOYSA-N
MW638.65 g/mol
LogP4.91
Rot. Bonds4

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

1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (PubChem CID 59800443) has the molecular formula C24H17F3IrN6-2 and a molecular weight of 638.65 g/mol. Its IUPAC name is 1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.

Molecular Properties

Compound Name1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
PubChem CID59800443
Molecular FormulaC24H17F3IrN6-2
Molecular Weight638.65 g/mol
Exact Mass639.11
IUPAC Name1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine
SMILESFC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[c-]1ccccc1-c1cn(Cc2ccccc2)cn1
InChIInChI=1S/C16H13N2.C8H4F3N4.Ir/c1-3-7-14(8-4-1)11-18-12-16(17-13-18)15-9-5-2-6-10-15;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1-9,12-13H,11H2;1-4H;/q2*-1;
InChIKeyGTAZDHKKPCTWPB-UHFFFAOYSA-N
XLogP4.91
TPSA70.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.65
LogP ≤ 54.91
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 8
CID 118278241
6-[(2r)-2-(3-Fluorophenyl)pyrrolidin-1-Yl]-3-(Pyridin-2-Yl)imidazo[1,2-B]pyridazine
CID 122179546
5,8-Dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrazine
CID 44537944
US10399985, Example 30
CID 118278101
3-Methyl-6-[2-(1-methyl-4-phenylimidazol-2-yl)ethynyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 118278175
US10399985, Example 20
CID 118278203
US10399985, Example 19
CID 118278204
US10399985, Example 7
CID 118278206
US10399985, Example 17
CID 118278237
5,7-Dimethyl-2-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 44547515
5,8-Dimethyl-2-(2-(1-methyl-4-phenyl-1H-imidazol-2-yl)ethyl)(1,2,4)triazolo(1,5-a)pyridine
CID 44547965
5,8-Dimethyl-2-(2-phenylimidazo[1,2-a]pyridin-7-yl)-[1,2,4]triazolo[1,5-a]pyrazine
CID 71151969

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The IUPAC name of 1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine (CID 59800443) is 1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine.
What is the SMILES notation for 1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The canonical SMILES for 1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is FC(F)(F)c1n[n-]c(-c2ccccn2)n1.[Ir].[c-]1ccccc1-c1cn(Cc2ccccc2)cn1.
What is the InChIKey of 1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
The InChIKey is GTAZDHKKPCTWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N2.C8H4F3N4.Ir/c1-3-7-14(8-4-1)11-18-12-16(17-13-18)15-9-5-2-6-10-15;9-8(10,11)7-13-6(14-15-7)5-3-1-2-4-12-5;/h1-9,12-13H,11H2;1-4H;/q2*-1;.
What are the key properties of 1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine?
1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine has a molecular weight of 638.65 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-phenylimidazole;iridium;2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine is sourced from PubChem (CID 59800443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).