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

C26H22IrN4O-2 — CID 153492978

IUPACiridium;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
SMILESCc1[c-]c(-c2ccccn2)c(C)c(C)c1C.[Ir].[c-]1ncccc1-c1noc2ccncc12
InChIInChI=1S/C15H16N.C11H6N3O.Ir/c1-10-9-14(13(4)12(3)11(10)2)15-7-5-6-8-16-15;1-2-8(6-12-4-1)11-9-7-13-5-3-10(9)15-14-11;/h5-8H,1-4H3;1-5,7H;/q2*-1;
InChIKeyWBHVBXFICVDGPN-UHFFFAOYSA-N
MW598.71 g/mol
LogP5.86
Rot. Bonds2

About 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

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 (PubChem CID 153492978) has the molecular formula C26H22IrN4O-2 and a molecular weight of 598.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;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
PubChem CID153492978
Molecular FormulaC26H22IrN4O-2
Molecular Weight598.71 g/mol
Exact Mass599.14
IUPAC Nameiridium;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
SMILESCc1[c-]c(-c2ccccn2)c(C)c(C)c1C.[Ir].[c-]1ncccc1-c1noc2ccncc12
InChIInChI=1S/C15H16N.C11H6N3O.Ir/c1-10-9-14(13(4)12(3)11(10)2)15-7-5-6-8-16-15;1-2-8(6-12-4-1)11-9-7-13-5-3-10(9)15-14-11;/h5-8H,1-4H3;1-5,7H;/q2*-1;
InChIKeyWBHVBXFICVDGPN-UHFFFAOYSA-N
XLogP5.86
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(3-Methyl-[1,2]oxazolo[5,4-b]pyridin-5-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 51076263
5-[(6-methyl-2-pyridinyl)methyl]-3-(pyrrol-1-ylmethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine
CID 97519842
2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-pyridin-3-ylpyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine
CID 134805098
3,5-Dimethyl-4-(1-methyl-2-phenyl-4-pyridin-3-ylpyrrolo[3,2-c]pyridin-6-yl)-1,2-oxazole
CID 134805818
4-(1,2-Dimethyl-4-pyridin-3-ylpyrrolo[3,2-c]pyridin-6-yl)-3,5-dimethyl-1,2-oxazole
CID 134806819
2-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-4-(2-methyl-4-pyridinyl)pyrrolo[3,2-c]pyridin-1-yl]-N,N-dimethylethanamine
CID 134808543
3-{[2-(3,5-Dimethyl-1,2-oxazol-4-YL)pyrrolidin-1-YL]methyl}pyridine
CID 53009612
3-(Diphenylmethyl)-5-(3-pyridinylmethyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 25288522
6-Fluoro-3-[1-[2-(2-methyl-3-pyridinyl)ethyl]piperidin-4-yl]-1,2-benzoxazole
CID 174548225
3-Methyl-isoxazolo[4,5-C]pyridine
CID 5325773
5-Amino-3-(4-pyridyl)isoxazole
CID 139073956
6-Fluoro-3-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]-1,2-benzoxazole
CID 138038804

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1[c-]c(-c2ccccn2)c(C)c(C)c1C.[Ir].[c-]1ncccc1-c1noc2ccncc12.
What is the InChIKey of 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?
The InChIKey is WBHVBXFICVDGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N.C11H6N3O.Ir/c1-10-9-14(13(4)12(3)11(10)2)15-7-5-6-8-16-15;1-2-8(6-12-4-1)11-9-7-13-5-3-10(9)15-14-11;/h5-8H,1-4H3;1-5,7H;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 598.71 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153492978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).