bis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium

C27H24BF6IrN9 — CID 58875970

IUPACbis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium
SMILESCn1ccn([B-](n2ccn(C)[cH+]2)(n2cccn2)n2cccn2)[cH+]1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C14H18BN8.C13H6F6N.Ir/c1-18-9-11-20(13-18)15(22-7-3-5-16-22,23-8-4-6-17-23)21-12-10-19(2)14-21;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;/h3-14H,1-2H3;1-5,7H;/q+1;-1;
InChIKeyLUXRSNRPRJCFDP-UHFFFAOYSA-N
MW791.57 g/mol
LogP5.43
Rot. Bonds5

About bis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium

bis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 58875970) has the molecular formula C27H24BF6IrN9 and a molecular weight of 791.57 g/mol. Its IUPAC name is bis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

Compound Namebis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium
PubChem CID58875970
Molecular FormulaC27H24BF6IrN9
Molecular Weight791.57 g/mol
Exact Mass792.18
IUPAC Namebis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium
SMILESCn1ccn([B-](n2ccn(C)[cH+]2)(n2cccn2)n2cccn2)[cH+]1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir]
InChIInChI=1S/C14H18BN8.C13H6F6N.Ir/c1-18-9-11-20(13-18)15(22-7-3-5-16-22,23-8-4-6-17-23)21-12-10-19(2)14-21;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;/h3-14H,1-2H3;1-5,7H;/q+1;-1;
InChIKeyLUXRSNRPRJCFDP-UHFFFAOYSA-N
XLogP5.43
TPSA68.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Savolitinib
CID 68289010
Adipiplon
CID 11198924
US10399985, Example 30
CID 118278101
US10399985, Example 23
CID 118278081
US10399985, Example 26
CID 118288254
3-(Imidazo[1,2-a]pyridin-6-ylmethyl)-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
CID 53261691
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
5-(1-Methylpyrazol-4-yl)-3-(pyrazolo[1,5-a]pyridin-5-ylmethyl)triazolo[4,5-b]pyrazine
CID 68353953
1-[(1R)-1-Imidazo[1,2-a]pyridin-6-ylethyl]-6-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,3-triazolo[4,5-b]pyrazine
CID 68353989
5,7-Dimethyl-2-(2-pyridin-2-ylimidazo[1,2-a]pyrimidin-7-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 118525809
2-[[4-[[2-(2-Fluorophenyl)imidazo[4,5-c]pyridin-5-yl]methyl]triazol-1-yl]methyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 145968901

Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium?
The IUPAC name of bis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium (CID 58875970) is bis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium.
What is the SMILES notation for bis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium?
The canonical SMILES for bis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium is Cn1ccn([B-](n2ccn(C)[cH+]2)(n2cccn2)n2cccn2)[cH+]1.FC(F)(F)c1[c-]c(-c2ccccn2)cc(C(F)(F)F)c1.[Ir].
What is the InChIKey of bis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium?
The InChIKey is LUXRSNRPRJCFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN8.C13H6F6N.Ir/c1-18-9-11-20(13-18)15(22-7-3-5-16-22,23-8-4-6-17-23)21-12-10-19(2)14-21;14-12(15,16)9-5-8(11-3-1-2-4-20-11)6-10(7-9)13(17,18)19;/h3-14H,1-2H3;1-5,7H;/q+1;-1;.
What are the key properties of bis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium?
bis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 791.57 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-2H-imidazol-2-ylium-1-yl)-di(pyrazol-1-yl)boranuide;2-[3,5-bis(trifluoromethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 58875970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).