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

C29H19F5IrN9O-5 — CID 155645261

IUPAC3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Fc1c[c-]c(-c2cccc(Oc3cc(C(F)(F)F)n[n-]3)n2)c(F)n1.[Ir]
InChIInChI=1S/C15H14N5.C14H5F5N4O.Ir/c1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;15-10-5-4-7(13(16)21-10)8-2-1-3-11(20-8)24-12-6-9(22-23-12)14(17,18)19;/h3-8,11-12H,1-2H3;1-3,5-6H;/q-3;-2;
InChIKeySHDPMVWCAYZVBX-UHFFFAOYSA-N
MW796.74 g/mol
LogP5.43
Rot. Bonds5

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

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium (PubChem CID 155645261) has the molecular formula C29H19F5IrN9O-5 and a molecular weight of 796.74 g/mol. Its IUPAC name is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium.

Molecular Properties

Compound Name3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium
PubChem CID155645261
Molecular FormulaC29H19F5IrN9O-5
Molecular Weight796.74 g/mol
Exact Mass797.13
IUPAC Name3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium
SMILESCN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Fc1c[c-]c(-c2cccc(Oc3cc(C(F)(F)F)n[n-]3)n2)c(F)n1.[Ir]
InChIInChI=1S/C15H14N5.C14H5F5N4O.Ir/c1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;15-10-5-4-7(13(16)21-10)8-2-1-3-11(20-8)24-12-6-9(22-23-12)14(17,18)19;/h3-8,11-12H,1-2H3;1-3,5-6H;/q-3;-2;
InChIKeySHDPMVWCAYZVBX-UHFFFAOYSA-N
XLogP5.43
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.74
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-[3-(trifluoromethyl)pyrazol-1-id-5-yl]-(2,4,6-trimethylphenyl)borane;iridium
CID 155645240
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]propan-2-yl]-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium
CID 155645242
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium
CID 155645244
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;[6-[(2,6-difluoro-4H-pyridin-4-id-3-yl)oxy]-2-pyridinyl]-dimethyl-[3-(trifluoromethyl)pyrazol-1-id-5-yl]silane;iridium
CID 155645253
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]sulfanyl-2-pyridinyl]oxy]-4H-pyridin-4-ide;iridium
CID 155645277

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;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium?
The IUPAC name of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium (CID 155645261) is 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium.
What is the SMILES notation for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium?
The canonical SMILES for 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium is CN1C=CN(c2[c-]c(N3C=CN(C)[CH-]3)cc(C#N)c2)[CH-]1.Fc1c[c-]c(-c2cccc(Oc3cc(C(F)(F)F)n[n-]3)n2)c(F)n1.[Ir].
What is the InChIKey of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium?
The InChIKey is SHDPMVWCAYZVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N5.C14H5F5N4O.Ir/c1-17-3-5-19(11-17)14-7-13(10-16)8-15(9-14)20-6-4-18(2)12-20;15-10-5-4-7(13(16)21-10)8-2-1-3-11(20-8)24-12-6-9(22-23-12)14(17,18)19;/h3-8,11-12H,1-2H3;1-3,5-6H;/q-3;-2;.
What are the key properties of 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium?
3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium has a molecular weight of 796.74 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 3,5-bis(3-methyl-2H-imidazol-2-id-1-yl)benzene-4-ide-1-carbonitrile;2,6-difluoro-3-[6-[3-(trifluoromethyl)pyrazol-1-id-5-yl]oxy-2-pyridinyl]-4H-pyridin-4-ide;iridium is sourced from PubChem (CID 155645261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).