10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid

C31H32IrN3O2Se- — CID 153432920

IUPAC10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCC(C)(C)N1c2ccccc2[Se]c2cc[c-]c(-c3ccccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir]
InChIInChI=1S/C21H19N2Se.C10H13NO2.Ir/c1-21(2,3)23-17-11-4-5-12-18(17)24-19-13-8-9-15(20(19)23)16-10-6-7-14-22-16;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h4-8,10-14H,1-3H3;1-4H3,(H,12,13);/q-1;;
InChIKeyQRAPPCVRBMUEOH-UHFFFAOYSA-N
MW749.79 g/mol
LogP5.46
Rot. Bonds2

About 10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid

10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 153432920) has the molecular formula C31H32IrN3O2Se- and a molecular weight of 749.79 g/mol. Its IUPAC name is 10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
PubChem CID153432920
Molecular FormulaC31H32IrN3O2Se-
Molecular Weight749.79 g/mol
Exact Mass751.13
IUPAC Name10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCC(C)(C)N1c2ccccc2[Se]c2cc[c-]c(-c3ccccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir]
InChIInChI=1S/C21H19N2Se.C10H13NO2.Ir/c1-21(2,3)23-17-11-4-5-12-18(17)24-19-13-8-9-15(20(19)23)16-10-6-7-14-22-16;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h4-8,10-14H,1-3H3;1-4H3,(H,12,13);/q-1;;
InChIKeyQRAPPCVRBMUEOH-UHFFFAOYSA-N
XLogP5.46
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.79
LogP ≤ 55.46
H-Bond Donors ≤ 51
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

2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
CID 153432896
5,10-dimethyl-1-pyridin-2-yl-2H-phenazin-2-ide;5-fluoropyridine-2-carboxylic acid;iridium
CID 153433087
iridium;2-(2H-naphthalen-2-id-1-yl)pyridine;pentane-2,4-dione
CID 164702305
iridium;6-phenyl-3-phenyl-1,2,4,5-tetrazine;3,4,5,6-tetramethylpyridine-2-carboxylic acid
CID 153468208
iridium;2-(2-methylbenzene-6-id-1-yl)pyridine;(2,2,2-trifluoro-1-hydroxyethylidene)oxidanium
CID 58986704
1,3-bis(3,5-dimethylphenyl)propane-1,3-diol;iridium;2-(2H-selenanthren-2-id-1-yl)pyridine
CID 153432949
10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoselenasilin-2-id-1-yl)pyridine;bis(2,6-dimethylhept-3-ene-3,5-diol);2-(9,9-dimethyl-2H-selenoxanthen-2-id-1-yl)pyridine;1,3-diphenylprop-1-ene-1,3-diol;tetrakis(iridium);10-methyl-1-pyridin-2-yl-5-(trifluoromethyl)-2H-phenazin-2-ide;pent-2-ene-2,4-diol
CID 162282055
5-hydroxy-1-methyl-4-pyridin-2-ylimidazole-2-carboxylic acid
CID 136921451
1-(3-fluoro-2-methylphenyl)-5-pyridin-2-yltriazole-4-carboxylic acid
CID 53331236
7-methyl-3-pyridin-2-yl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-1-carboxylic acid
CID 117249158
ethane;6-methyl-3-pyridin-2-ylpyridine-2-carboxylic acid
CID 142536082
bis(5,6-dimethyl-6,10-dihydrobenzo[c][1,5]naphthyridin-10-ide);iridium;pyridine-2-carboxylic acid
CID 59467515

Frequently Asked Questions

What is the IUPAC name of 10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The IUPAC name of 10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (CID 153432920) is 10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.
What is the SMILES notation for 10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The canonical SMILES for 10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is CC(C)(C)N1c2ccccc2[Se]c2cc[c-]c(-c3ccccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir].
What is the InChIKey of 10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The InChIKey is QRAPPCVRBMUEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2Se.C10H13NO2.Ir/c1-21(2,3)23-17-11-4-5-12-18(17)24-19-13-8-9-15(20(19)23)16-10-6-7-14-22-16;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h4-8,10-14H,1-3H3;1-4H3,(H,12,13);/q-1;;.
What are the key properties of 10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid has a molecular weight of 749.79 g/mol, XLogP of 5.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is sourced from PubChem (CID 153432920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).