iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

C28H22F3IrN4 — CID 154599821

IUPACiridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.[Ir+3]
InChIInChI=1S/C18H17N2.C10H5F3N2.Ir/c1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;/h4-7,9-12H,1-3H3;1-4,6H;/q-1;-2;+3
InChIKeyDNBWPZRWDVLIRB-UHFFFAOYSA-N
MW663.72 g/mol
LogP6.79
Rot. Bonds3

About iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (PubChem CID 154599821) has the molecular formula C28H22F3IrN4 and a molecular weight of 663.72 g/mol. Its IUPAC name is iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.

Molecular Properties

Compound Nameiridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
PubChem CID154599821
Molecular FormulaC28H22F3IrN4
Molecular Weight663.72 g/mol
Exact Mass664.14
IUPAC Nameiridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
SMILESCc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.[Ir+3]
InChIInChI=1S/C18H17N2.C10H5F3N2.Ir/c1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;/h4-7,9-12H,1-3H3;1-4,6H;/q-1;-2;+3
InChIKeyDNBWPZRWDVLIRB-UHFFFAOYSA-N
XLogP6.79
TPSA44.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.72
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethyl-1H-imidazol-2-yl)-N-methyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}methanamine
CID 16189933
1-[[3-(4-Fluorophenyl)-1-(4-methylphenyl)-4-pyrazolyl]methyl]-4-[(1-methyl-2-imidazolyl)methyl]piperazine
CID 16191900
1-[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine
CID 16192279
6-(5-fluoro-2-(1H-pyrazol-1-yl)phenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 44574137
6-(4-fluoro-2-(1H-pyrazol-1-yl)phenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 44574138
6-fluoro-5-[1-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]piperidin-4-yl]-5H-imidazo[5,1-a]isoindole
CID 155542721
1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 16187541
1-(1-ethyl-1H-imidazol-2-yl)-N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine
CID 16192032
N-methyl-1-(1-methyl-1H-imidazol-2-yl)-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}methanamine
CID 16192483
5-[[1-[2,4-Bis(trifluoromethyl)phenyl]imidazol-4-yl]methyl]-2-(2,3-difluorophenyl)imidazo[4,5-d]pyridazine
CID 76321748
5-[3-[3-(3,5-Dimethylpyrazol-1-yl)propyl]imidazol-4-yl]-1,2-dimethyl-2,3-dihydroindole
CID 46980475
1,2-Dimethyl-5-[3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]imidazol-4-yl]-2,3-dihydroindole
CID 46980477

Frequently Asked Questions

What is the IUPAC name of iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?
The IUPAC name of iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (CID 154599821) is iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.
What is the SMILES notation for iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?
The canonical SMILES for iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.[Ir+3].
What is the InChIKey of iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?
The InChIKey is DNBWPZRWDVLIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N2.C10H5F3N2.Ir/c1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;/h4-7,9-12H,1-3H3;1-4,6H;/q-1;-2;+3.
What are the key properties of iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?
iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole has a molecular weight of 663.72 g/mol, XLogP of 6.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);5-phenyl-3-(trifluoromethyl)pyrazol-1-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is sourced from PubChem (CID 154599821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).