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

C35H26BF12IrN5 — CID 58875963

IUPACbis[3,5-bis(trifluoromethyl)phenyl]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;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)n2ccn(C)[cH+]2)[cH+]1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H18BF12N4.C11H8N.Ir/c1-38-3-5-40(13-38)25(41-6-4-39(2)14-41,19-9-15(21(26,27)28)7-16(10-19)22(29,30)31)20-11-17(23(32,33)34)8-18(12-20)24(35,36)37;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-14H,1-2H3;1-6,8-9H;/q+1;-1;
InChIKeyNXIJPNYINVVOOO-UHFFFAOYSA-N
MW947.63 g/mol
LogP8.80
Rot. Bonds5

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

bis[3,5-bis(trifluoromethyl)phenyl]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;iridium;2-phenylpyridine (PubChem CID 58875963) has the molecular formula C35H26BF12IrN5 and a molecular weight of 947.63 g/mol. Its IUPAC name is bis[3,5-bis(trifluoromethyl)phenyl]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;iridium;2-phenylpyridine.

Molecular Properties

Compound Namebis[3,5-bis(trifluoromethyl)phenyl]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;iridium;2-phenylpyridine
PubChem CID58875963
Molecular FormulaC35H26BF12IrN5
Molecular Weight947.63 g/mol
Exact Mass948.17
IUPAC Namebis[3,5-bis(trifluoromethyl)phenyl]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;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)n2ccn(C)[cH+]2)[cH+]1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C24H18BF12N4.C11H8N.Ir/c1-38-3-5-40(13-38)25(41-6-4-39(2)14-41,19-9-15(21(26,27)28)7-16(10-19)22(29,30)31)20-11-17(23(32,33)34)8-18(12-20)24(35,36)37;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-14H,1-2H3;1-6,8-9H;/q+1;-1;
InChIKeyNXIJPNYINVVOOO-UHFFFAOYSA-N
XLogP8.80
TPSA32.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.63
LogP ≤ 58.80
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

6-[3-(2,2-Difluoroethyl)-5-(6-methylpyridin-2-yl)imidazol-4-yl]imidazo[1,2-a]pyridine
CID 135233366
1-benzyl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11620372
1-[(4,4-Difluoropiperidin-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]imidazo[1,5-alpha]pyridine
CID 25174143
1-[2-(4-fluorophenyl)-3-pyridin-4-ylimidazo[1,2-a]pyridin-7-yl]-N,N-dimethylmethanamine
CID 58824375
6-(1-Methyl-4-(m-tolyl)-1H-imidazol-5-yl)imidazo[1,2-a]pyridine
CID 122510766
3-(2-(2-Fluorophenyl)pyridin-4-yl)-7-(trifluoromethyl)imidazo[1,2-a]pyrimidine
CID 44408209
N-benzyl-4-[7-[(dimethylamino)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]-N-methylpyrimidin-2-amine
CID 44419892
2-(4-(1H-pyrrol-1-yl)piperidin-1-yl)-1-(4-fluorobenzyl)-1H-benzo[d]imidazole
CID 45273828
2-[3,5-Bis(trifluoromethyl)phenyl]-3-cyclopentylimidazo[4,5-b]pyridine
CID 118723086
2-Phenyl-3-[[4-[(2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 122183050
2-(4-Methylphenyl)-3-[[4-[[2-(4-methylphenyl)imidazo[1,2-a]pyrimidin-3-yl]methyl]piperazin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 122183051
7-Methyl-3-[[4-[(7-methyl-2-phenylimidazo[1,2-a]pyrimidin-3-yl)methyl]piperazin-1-yl]methyl]-2-phenylimidazo[1,2-a]pyrimidine
CID 122183054

Frequently Asked Questions

What is the IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;iridium;2-phenylpyridine?
The IUPAC name of bis[3,5-bis(trifluoromethyl)phenyl]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;iridium;2-phenylpyridine (CID 58875963) is bis[3,5-bis(trifluoromethyl)phenyl]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;iridium;2-phenylpyridine.
What is the SMILES notation for bis[3,5-bis(trifluoromethyl)phenyl]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;iridium;2-phenylpyridine?
The canonical SMILES for bis[3,5-bis(trifluoromethyl)phenyl]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;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)n2ccn(C)[cH+]2)[cH+]1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of bis[3,5-bis(trifluoromethyl)phenyl]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;iridium;2-phenylpyridine?
The InChIKey is NXIJPNYINVVOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BF12N4.C11H8N.Ir/c1-38-3-5-40(13-38)25(41-6-4-39(2)14-41,19-9-15(21(26,27)28)7-16(10-19)22(29,30)31)20-11-17(23(32,33)34)8-18(12-20)24(35,36)37;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-14H,1-2H3;1-6,8-9H;/q+1;-1;.
What are the key properties of bis[3,5-bis(trifluoromethyl)phenyl]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;iridium;2-phenylpyridine?
bis[3,5-bis(trifluoromethyl)phenyl]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;iridium;2-phenylpyridine has a molecular weight of 947.63 g/mol, XLogP of 8.80, 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]-bis(3-methyl-2H-imidazol-2-ylium-1-yl)boranuide;iridium;2-phenylpyridine is sourced from PubChem (CID 58875963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).