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

C28H23IrN5O-2 — CID 153493021

IUPAC5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole
SMILESCC(C)(C)c1ccc(-c2ccn[n-]2)nc1.[Ir].[c-]1ncc2ccccc2c1-c1noc2ccccc12
InChIInChI=1S/C16H9N2O.C12H14N3.Ir/c1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;1-12(2,3)9-4-5-10(13-8-9)11-6-7-14-15-11;/h1-9H;4-8H,1-3H3;/q2*-1;
InChIKeyCKGLTWZNUWNBRK-UHFFFAOYSA-N
MW637.74 g/mol
LogP6.24
Rot. Bonds2

About 5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole

5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole (PubChem CID 153493021) has the molecular formula C28H23IrN5O-2 and a molecular weight of 637.74 g/mol. Its IUPAC name is 5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole
PubChem CID153493021
Molecular FormulaC28H23IrN5O-2
Molecular Weight637.74 g/mol
Exact Mass638.15
IUPAC Name5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole
SMILESCC(C)(C)c1ccc(-c2ccn[n-]2)nc1.[Ir].[c-]1ncc2ccccc2c1-c1noc2ccccc12
InChIInChI=1S/C16H9N2O.C12H14N3.Ir/c1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;1-12(2,3)9-4-5-10(13-8-9)11-6-7-14-15-11;/h1-9H;4-8H,1-3H3;/q2*-1;
InChIKeyCKGLTWZNUWNBRK-UHFFFAOYSA-N
XLogP6.24
TPSA78.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-methylpyrazol-4-yl)-2-phenylpyrrolo[3,2-c]pyridin-6-yl]-1,2-oxazole
CID 134807925
2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine
CID 134805803
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
4-[1,2-Dimethyl-4-(2-methylpyrazol-3-yl)pyrrolo[3,2-c]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
CID 134805121
1-[2-(1,2-benzoxazol-3-yl)phenyl]-2-[3-fluoro-6-(1H-pyrazol-4-yl)-2-pyridinyl]ethanamine
CID 174160808
US20240190854, Example 49
CID 164915384
US20240190854, Example 90
CID 164915653
US20240190854, Example 91
CID 164915721
3-[1-[(2-Ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 138038781
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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole?
The IUPAC name of 5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole (CID 153493021) is 5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole is CC(C)(C)c1ccc(-c2ccn[n-]2)nc1.[Ir].[c-]1ncc2ccccc2c1-c1noc2ccccc12.
What is the InChIKey of 5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole?
The InChIKey is CKGLTWZNUWNBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N2O.C12H14N3.Ir/c1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;1-12(2,3)9-4-5-10(13-8-9)11-6-7-14-15-11;/h1-9H;4-8H,1-3H3;/q2*-1;.
What are the key properties of 5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole?
5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole has a molecular weight of 637.74 g/mol, XLogP of 6.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-pyrazol-2-id-3-ylpyridine;iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole is sourced from PubChem (CID 153493021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).