2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid

C32H33IrN2O3- — CID 153432898

IUPAC2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCCC1(CC)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir]
InChIInChI=1S/C22H20NO.C10H13NO2.Ir/c1-3-22(4-2)17-11-5-6-13-19(17)24-20-14-9-10-16(21(20)22)18-12-7-8-15-23-18;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h5-9,11-15H,3-4H2,1-2H3;1-4H3,(H,12,13);/q-1;;
InChIKeyGFHVUNPDOKJOGE-UHFFFAOYSA-N
MW685.84 g/mol
LogP7.77
Rot. Bonds4

About 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid

2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 153432898) has the molecular formula C32H33IrN2O3- and a molecular weight of 685.84 g/mol. Its IUPAC name is 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
PubChem CID153432898
Molecular FormulaC32H33IrN2O3-
Molecular Weight685.84 g/mol
Exact Mass686.21
IUPAC Name2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCCC1(CC)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir]
InChIInChI=1S/C22H20NO.C10H13NO2.Ir/c1-3-22(4-2)17-11-5-6-13-19(17)24-20-14-9-10-16(21(20)22)18-12-7-8-15-23-18;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h5-9,11-15H,3-4H2,1-2H3;1-4H3,(H,12,13);/q-1;;
InChIKeyGFHVUNPDOKJOGE-UHFFFAOYSA-N
XLogP7.77
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.84
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4,4,7,7-Tetramethyl-12-(pyridin-3-ylmethyl)-17-oxa-12-azatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
CID 10028621
4,4-Bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 22106642
6-[2-[2-Phenylmethoxy-5-(trifluoromethyl)pyridin-3-yl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862666
(2-Fluorophenyl) 5-(4-hydroxy-3,5-dimethylphenyl)pyridine-2-carboxylate
CID 68334941
(4-Fluorophenyl) 5-(4-hydroxy-3,5-dimethylphenyl)pyridine-2-carboxylate
CID 68334987
5-(4-((1-(2-Fluoro-2-methylpropyl)piperidin-4-yl)methoxy)phenyl) picolinic acid
CID 90016844
5-(3-Fluoro-4-((1-(2-fluoro-2-methylpropyl)piperidin-4-yl)methoxy)phenyl)picolinic acid
CID 90018518
5-(2-Fluoro-4-((1-(2-fluoro-2-methylpropyl)piperidin-4-yl)methoxy)phenyl)picolinic acid
CID 90018720
5-[(5S)-5-(1-amino-2-methyl-1-oxopropan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl]pyridine-2-carboxylic acid
CID 117917032
5-[11-[2-(4-Ethenyl-1,4-difluorocyclohexyl)ethyl]-5-methyl-3-(2,4,5-trimethylfuran-3-yl)-9-bicyclo[6.5.0]trideca-1(8),2,4,9-tetraenyl]pyridine-2-carboxylic acid
CID 123337111
5-[5-(1-amino-2-methyl-1-oxopropan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl]pyridine-2-carboxylic acid
CID 124004271
5-[4-[[1-(2-Fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-3-methylpyridine-2-carboxylic acid
CID 140275826

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The IUPAC name of 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (CID 153432898) is 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.
What is the SMILES notation for 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The canonical SMILES for 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is CCC1(CC)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir].
What is the InChIKey of 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The InChIKey is GFHVUNPDOKJOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO.C10H13NO2.Ir/c1-3-22(4-2)17-11-5-6-13-19(17)24-20-14-9-10-16(21(20)22)18-12-7-8-15-23-18;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h5-9,11-15H,3-4H2,1-2H3;1-4H3,(H,12,13);/q-1;;.
What are the key properties of 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid has a molecular weight of 685.84 g/mol, XLogP of 7.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-diethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is sourced from PubChem (CID 153432898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).