2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine

C32H23IrN3OSe-2 — CID 153493092

IUPAC2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine
SMILESCC(C)c1ccnc(-c2[c-]ccc3c2[se]c2ccccc23)c1.[Ir].[c-]1ccccc1-c1noc2ccncc12
InChIInChI=1S/C20H16NSe.C12H7N2O.Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;/h3-7,9-13H,1-2H3;1-4,6-8H;/q2*-1;
InChIKeyFBAQTIIYWOSEHU-UHFFFAOYSA-N
MW736.73 g/mol
LogP7.72
Rot. Bonds3

About 2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine

2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine (PubChem CID 153493092) has the molecular formula C32H23IrN3OSe-2 and a molecular weight of 736.73 g/mol. Its IUPAC name is 2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine.

Molecular Properties

Compound Name2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine
PubChem CID153493092
Molecular FormulaC32H23IrN3OSe-2
Molecular Weight736.73 g/mol
Exact Mass738.06
IUPAC Name2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine
SMILESCC(C)c1ccnc(-c2[c-]ccc3c2[se]c2ccccc23)c1.[Ir].[c-]1ccccc1-c1noc2ccncc12
InChIInChI=1S/C20H16NSe.C12H7N2O.Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;/h3-7,9-13H,1-2H3;1-4,6-8H;/q2*-1;
InChIKeyFBAQTIIYWOSEHU-UHFFFAOYSA-N
XLogP7.72
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.73
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium;3-phenyl-6-pyridin-3-yl-[1,2]oxazolo[4,5-c]pyridine;1-pyridin-2-yl-6,9-bis(trifluoromethyl)-2H-carbazol-2-ide
CID 153492947
3-Propan-2-yl-[1,2]oxazolo[4,5-c]pyridine
CID 58784017
4-Propan-2-yl-[1,2]oxazolo[4,5-c]pyridine
CID 122697259
4-Methyl-3-phenyl-[1,2]oxazolo[4,5-c]pyridine
CID 144028825
3-Phenyl-[1,2]oxazolo[4,5-c]pyridine
CID 144028826
iridium;1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine
CID 153492945
iridium;3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;2-pyrazol-2-id-3-yl-4-pyridin-4-ylpyridine
CID 153492953
Iridium;1-phenylisoquinoline;3-phenyl-6-propan-2-yl-1,2-benzoxazole
CID 153492973
iridium;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine;2-(8-pyridin-3-yl-3H-dibenzoselenophen-3-id-4-yl)pyridine
CID 153492975
iridium;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine;2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)pyridine
CID 153492978
2-(5,5-dimethyl-8-pyridin-3-yl-3H-benzo[b][1]benzosilol-3-id-4-yl)pyridine;iridium;3-(2H-pyridin-2-id-3-yl)-[1,2]oxazolo[4,5-c]pyridine
CID 153492987
1-(4,5-dimethyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;3-[3,5-di(propan-2-yl)benzene-6-id-1-yl]-1,2-benzoxazole;iridium
CID 153492995

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine?
The IUPAC name of 2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine (CID 153493092) is 2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine.
What is the SMILES notation for 2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine?
The canonical SMILES for 2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine is CC(C)c1ccnc(-c2[c-]ccc3c2[se]c2ccccc23)c1.[Ir].[c-]1ccccc1-c1noc2ccncc12.
What is the InChIKey of 2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine?
The InChIKey is FBAQTIIYWOSEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NSe.C12H7N2O.Ir/c1-13(2)14-10-11-21-18(12-14)17-8-5-7-16-15-6-3-4-9-19(15)22-20(16)17;1-2-4-9(5-3-1)12-10-8-13-7-6-11(10)15-14-12;/h3-7,9-13H,1-2H3;1-4,6-8H;/q2*-1;.
What are the key properties of 2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine?
2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine has a molecular weight of 736.73 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzoselenophen-3-id-4-yl)-4-propan-2-ylpyridine;iridium;3-phenyl-[1,2]oxazolo[4,5-c]pyridine is sourced from PubChem (CID 153493092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).