iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine

C29H18IrN6O-2 — CID 153492953

IUPACiridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine
SMILES[Ir].[c-]1ncc2ccccc2c1-c1noc2ccccc12.c1cc(-c2ccnc(-c3ccn[n-]3)c2)ccn1
InChIInChI=1S/C16H9N2O.C13H9N4.Ir/c1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;1-5-14-6-2-10(1)11-3-7-15-13(9-11)12-4-8-16-17-12;/h1-9H;1-9H;/q2*-1;
InChIKeySXXMGSVUFYHJRD-UHFFFAOYSA-N
MW658.72 g/mol
LogP6.00
Rot. Bonds3

About iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine

iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine (PubChem CID 153492953) has the molecular formula C29H18IrN6O-2 and a molecular weight of 658.72 g/mol. Its IUPAC name is iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine.

Molecular Properties

Compound Nameiridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine
PubChem CID153492953
Molecular FormulaC29H18IrN6O-2
Molecular Weight658.72 g/mol
Exact Mass659.12
IUPAC Nameiridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine
SMILES[Ir].[c-]1ncc2ccccc2c1-c1noc2ccccc12.c1cc(-c2ccnc(-c3ccn[n-]3)c2)ccn1
InChIInChI=1S/C16H9N2O.C13H9N4.Ir/c1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;1-5-14-6-2-10(1)11-3-7-15-13(9-11)12-4-8-16-17-12;/h1-9H;1-9H;/q2*-1;
InChIKeySXXMGSVUFYHJRD-UHFFFAOYSA-N
XLogP6.00
TPSA91.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.72
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-4-[1-methyl-4-(2-methylpyrazol-3-yl)-2-phenylpyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole
CID 134806153
US20240190854, Example 78
CID 164915410
2-(Benzo[d]isoxazol-3-yl)-1-(4-(pyrazolo[1,5-a]pyridine-3-carbonyl)piperazin-1-yl)ethanone
CID 71797839
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine
CID 174160808
US20240190854, Example 90
CID 164915653
US20240190854, Example 91
CID 164915721
6-Methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-3-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-1,2-benzoxazole
CID 158247023
3-[[3-(1,1-Difluoroethyl)phenyl]methyl]-6-methyl-7-(2-pyrazolo[1,5-a]pyridin-3-ylethynyl)-1,2-benzoxazole
CID 162221632
6-fluoro-3-{1-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-yl}-1,2-benzoxazole
CID 163352050
5-(3-Pyridin-2-yl-1h-pyrazol-4-yl)-benzo[d]isoxazole
CID 10244433
3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+)
CID 58704391
3-(1-Isoindol-2-ylpiperidin-4-yl)-1,2-benzoxazole
CID 67446711

Frequently Asked Questions

What is the IUPAC name of iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine?
The IUPAC name of iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine (CID 153492953) is iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine.
What is the SMILES notation for iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine?
The canonical SMILES for iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine is [Ir].[c-]1ncc2ccccc2c1-c1noc2ccccc12.c1cc(-c2ccnc(-c3ccn[n-]3)c2)ccn1.
What is the InChIKey of iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine?
The InChIKey is SXXMGSVUFYHJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N2O.C13H9N4.Ir/c1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;1-5-14-6-2-10(1)11-3-7-15-13(9-11)12-4-8-16-17-12;/h1-9H;1-9H;/q2*-1;.
What are the key properties of iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine?
iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine has a molecular weight of 658.72 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine is sourced from PubChem (CID 153492953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).