bis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine

C34H23BF12IrN5- — CID 58875981

IUPACbis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine
SMILESCn1ccn([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n2cccn2)[cH+]1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H15BF12N4.C11H8N.Ir/c1-38-5-6-39(13-38)24(40-4-2-3-37-40,18-9-14(20(25,26)27)7-15(10-18)21(28,29)30)19-11-16(22(31,32)33)8-17(12-19)23(34,35)36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-13H,1H3;1-6,8-9H;/q;-1;
InChIKeyYNAHSJGFLKKPJY-UHFFFAOYSA-N
MW932.60 g/mol
LogP8.58
Rot. Bonds5

About bis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine

bis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine (PubChem CID 58875981) has the molecular formula C34H23BF12IrN5- and a molecular weight of 932.60 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine
PubChem CID58875981
Molecular FormulaC34H23BF12IrN5-
Molecular Weight932.60 g/mol
Exact Mass933.15
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine
SMILESCn1ccn([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n2cccn2)[cH+]1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H15BF12N4.C11H8N.Ir/c1-38-5-6-39(13-38)24(40-4-2-3-37-40,18-9-14(20(25,26)27)7-15(10-18)21(28,29)30)19-11-16(22(31,32)33)8-17(12-19)23(34,35)36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-13H,1H3;1-6,8-9H;/q;-1;
InChIKeyYNAHSJGFLKKPJY-UHFFFAOYSA-N
XLogP8.58
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.60
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Tegobuvir
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US10399985, Example 20
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Ido/tdo-IN-1
CID 122650373
3-[2-Fluoro-5-(trifluoromethyl)phenyl]-1-(pyrazin-2-ylmethyl)pyrazolo[5,4-b]pyridine
CID 134611933
5-[[5-[2,4-Bis(trifluoromethyl)phenyl]-2-pyridyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazine
CID 44217079
5-[[6-[2,4-Bis(trifluoromethyl)phenyl]-3-pyridyl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazine
CID 44217080
Antihistamine-1
CID 45272895
3-(Imidazo[1,2-a]pyridin-6-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 53261748
3-(Pyrazolo[1,5-a]pyridin-5-ylmethyl)-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]triazolo[4,5-b]pyrazine
CID 68353946
US10138245, Example 56
CID 118525753

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine (CID 58875981) is bis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine is Cn1ccn([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n2cccn2)[cH+]1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine?
The InChIKey is YNAHSJGFLKKPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BF12N4.C11H8N.Ir/c1-38-5-6-39(13-38)24(40-4-2-3-37-40,18-9-14(20(25,26)27)7-15(10-18)21(28,29)30)19-11-16(22(31,32)33)8-17(12-19)23(34,35)36;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h2-13H,1H3;1-6,8-9H;/q;-1;.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine?
bis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine has a molecular weight of 932.60 g/mol, XLogP of 8.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3,5-bis(trifluoromethyl)phenyl]-(3-methyl-2H-imidazol-2-ylium-1-yl)-pyrazol-1-ylboranuide;iridium;2-phenylpyridine is sourced from PubChem (CID 58875981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).