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

C30H29IrN2O3- — CID 153432988

IUPAC2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCC1(C)c2ccccc2Oc2c[c-]c(-c3ccccn3)cc21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir]
InChIInChI=1S/C20H16NO.C10H13NO2.Ir/c1-20(2)15-7-3-4-9-18(15)22-19-11-10-14(13-16(19)20)17-8-5-6-12-21-17;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h3-9,11-13H,1-2H3;1-4H3,(H,12,13);/q-1;;
InChIKeyDWYUFOMSFNWEBB-UHFFFAOYSA-N
MW657.79 g/mol
LogP6.99
Rot. Bonds2

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

2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 153432988) has the molecular formula C30H29IrN2O3- and a molecular weight of 657.79 g/mol. Its IUPAC name is 2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
PubChem CID153432988
Molecular FormulaC30H29IrN2O3-
Molecular Weight657.79 g/mol
Exact Mass658.18
IUPAC Name2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCC1(C)c2ccccc2Oc2c[c-]c(-c3ccccn3)cc21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir]
InChIInChI=1S/C20H16NO.C10H13NO2.Ir/c1-20(2)15-7-3-4-9-18(15)22-19-11-10-14(13-16(19)20)17-8-5-6-12-21-17;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h3-9,11-13H,1-2H3;1-4H3,(H,12,13);/q-1;;
InChIKeyDWYUFOMSFNWEBB-UHFFFAOYSA-N
XLogP6.99
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.79
LogP ≤ 56.99
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

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CID 22106642
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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-[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
5-cyclopentylpyridine-2-carboxylic acid;iridium;4-pyridin-2-yl-10-[4-(trifluoromethyl)phenyl]-3H-phenoxazin-3-ide
CID 153433092
2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
CID 153433146

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The IUPAC name of 2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (CID 153432988) is 2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.
What is the SMILES notation for 2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The canonical SMILES for 2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is CC1(C)c2ccccc2Oc2c[c-]c(-c3ccccn3)cc21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir].
What is the InChIKey of 2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The InChIKey is DWYUFOMSFNWEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO.C10H13NO2.Ir/c1-20(2)15-7-3-4-9-18(15)22-19-11-10-14(13-16(19)20)17-8-5-6-12-21-17;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h3-9,11-13H,1-2H3;1-4H3,(H,12,13);/q-1;;.
What are the key properties of 2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid has a molecular weight of 657.79 g/mol, XLogP of 6.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-dimethyl-3H-xanthen-3-id-2-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is sourced from PubChem (CID 153432988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).