3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide

C20H20IrN5 — CID 168848342

IUPAC3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.Cc1cnc(-c2ccn[n-]2)c(C)c1.[Ir+3]
InChIInChI=1S/C10H10N3.C10H10N2.Ir/c1-7-5-8(2)10(11-6-7)9-3-4-12-13-9;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h3-6H,1-2H3;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyCHFYPFWWDHBKKP-UHFFFAOYSA-N
MW522.63 g/mol
LogP3.54
Rot. Bonds2

About 3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide

3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide (PubChem CID 168848342) has the molecular formula C20H20IrN5 and a molecular weight of 522.63 g/mol. Its IUPAC name is 3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide.

Molecular Properties

Compound Name3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide
PubChem CID168848342
Molecular FormulaC20H20IrN5
Molecular Weight522.63 g/mol
Exact Mass523.13
IUPAC Name3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide
SMILESCN1C=CN(c2[c-]cccc2)[CH-]1.Cc1cnc(-c2ccn[n-]2)c(C)c1.[Ir+3]
InChIInChI=1S/C10H10N3.C10H10N2.Ir/c1-7-5-8(2)10(11-6-7)9-3-4-12-13-9;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h3-6H,1-2H3;2-5,7-9H,1H3;/q-1;-2;+3
InChIKeyCHFYPFWWDHBKKP-UHFFFAOYSA-N
XLogP3.54
TPSA46.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 158675673
CID 158675673
1,3-di(phenyl)-2H-imidazol-2-ide;iridium;1-methyl-3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]-2H-imidazol-2-ide
CID 168830637
ethane;ethanol;iridium;1-methyl-3-phenyl-2H-imidazol-2-ide;pyridine
CID 162283599
CID 159319574
CID 159319574
CID 153299176
CID 153299176
CID 153299125
CID 153299125
CID 153483394
CID 153483394
CID 158323343
CID 158323343
CID 153483359
CID 153483359
tris(diphenyl-phenyl-pyridin-2-ylsilane);tris(iridium(3+));1-methyl-3-phenyl-2H-benzimidazol-2-ide;1-methyl-3-phenyl-2H-imidazol-2-ide;1-phenyl-3-phenyl-2H-imidazol-2-ide
CID 157203214
CID 164795970
CID 164795970
bis(1-methyl-3-phenyl-2H-imidazol-2-ide);platinum;bis(2-propan-2-ylpyrido[2,3-b]indol-9-ide)
CID 176622039

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide?
The IUPAC name of 3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide (CID 168848342) is 3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide.
What is the SMILES notation for 3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide?
The canonical SMILES for 3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide is CN1C=CN(c2[c-]cccc2)[CH-]1.Cc1cnc(-c2ccn[n-]2)c(C)c1.[Ir+3].
What is the InChIKey of 3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide?
The InChIKey is CHFYPFWWDHBKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N3.C10H10N2.Ir/c1-7-5-8(2)10(11-6-7)9-3-4-12-13-9;1-11-7-8-12(9-11)10-5-3-2-4-6-10;/h3-6H,1-2H3;2-5,7-9H,1H3;/q-1;-2;+3.
What are the key properties of 3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide?
3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide has a molecular weight of 522.63 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-pyrazol-2-id-3-ylpyridine;iridium(3+);1-methyl-3-phenyl-2H-imidazol-2-ide is sourced from PubChem (CID 168848342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).