3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium

C30H23F5IrN9-5 — CID 167413518

IUPAC3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1c(C(F)(F)F)n[n-]c1-c1nc(-c2[c-]cc(F)cc2F)cn1C.[Ir]
InChIInChI=1S/C15H9F5N4.C15H14N5.Ir/c1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3,5-6H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyFQITZLVJALBWGV-UHFFFAOYSA-N
MW796.78 g/mol
LogP5.55
Rot. Bonds4

About 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium (PubChem CID 167413518) has the molecular formula C30H23F5IrN9-5 and a molecular weight of 796.78 g/mol. Its IUPAC name is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium.

Molecular Properties

Compound Name3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium
PubChem CID167413518
Molecular FormulaC30H23F5IrN9-5
Molecular Weight796.78 g/mol
Exact Mass797.17
IUPAC Name3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1c(C(F)(F)F)n[n-]c1-c1nc(-c2[c-]cc(F)cc2F)cn1C.[Ir]
InChIInChI=1S/C15H9F5N4.C15H14N5.Ir/c1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3,5-6H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3;
InChIKeyFQITZLVJALBWGV-UHFFFAOYSA-N
XLogP5.55
TPSA81.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.78
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Bis(3-(4-fluorobenzene-6-id-1-yl)-1-methyl-5-(trifluoromethyl)pyrazole);iridium(3+);5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide
CID 58898684
tetrakis(3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile);3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium)
CID 162281186
3-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-diene;bis(4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole);4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(3-propan-2-ylpyrazol-1-id-5-yl)imidazole;tetrakis(iridium);tetrakis(1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide)
CID 162281190
CID 162285534
CID 162285534
1-(2,4-difluorobenzene-6-id-1-yl)-3-[4-methyl-3-(trifluoromethyl)pyrazol-1-id-5-yl]imidazo[1,5-a]pyridine;iridium;1-methyl-3-[3-methyl-5-(3-methyl-2H-imidazol-2-id-1-yl)benzene-6-id-1-yl]-2H-imidazol-2-ide
CID 162286658
2-methyl-5-(3-methyl-2H-imidazol-2-id-1-yl)-4H-pyrimidin-4-ide;5-(1-phenylimidazol-2-yl)-3-(trifluoromethyl)pyrazol-1-ide;platinum
CID 162287726
4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-propan-2-yl-3-[3-(3-propan-2-yl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 162287830
4-(2,4-difluorobenzene-6-id-1-yl)-1-methyl-2-(5-methylpyrazol-2-id-3-yl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-benzimidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-benzimidazol-2-ide
CID 167413490
5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413491
4-(2,4-difluorobenzene-6-id-1-yl)-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-1-(2,4,6-trimethylphenyl)imidazole;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 167413497
CID 167413498
CID 167413498
CID 167413505
CID 167413505

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium?
The IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium (CID 167413518) is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium.
What is the SMILES notation for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium?
The canonical SMILES for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Cc1c(C(F)(F)F)n[n-]c1-c1nc(-c2[c-]cc(F)cc2F)cn1C.[Ir].
What is the InChIKey of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium?
The InChIKey is FQITZLVJALBWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F5N4.C15H14N5.Ir/c1-7-12(22-23-13(7)15(18,19)20)14-21-11(6-24(14)2)9-4-3-8(16)5-10(9)17;1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;/h3,5-6H,1-2H3;3-8,11-12H,1-2H3;/q-2;-3;.
What are the key properties of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium?
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium has a molecular weight of 796.78 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;5-[4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazol-2-yl]-4-methyl-3-(trifluoromethyl)pyrazol-1-ide;iridium is sourced from PubChem (CID 167413518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).