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

C28H23F2IrN2O3- — CID 153433146

IUPAC2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)c(C)c(C)c1C.FC1(F)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.[Ir]
InChIInChI=1S/C18H10F2NO.C10H13NO2.Ir/c19-18(20)13-7-1-2-9-15(13)22-16-10-5-6-12(17(16)18)14-8-3-4-11-21-14;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h1-5,7-11H;1-4H3,(H,12,13);/q-1;;
InChIKeyZEONWLFZQJAHLX-UHFFFAOYSA-N
MW665.72 g/mol
LogP6.81
Rot. Bonds2

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

2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 153433146) has the molecular formula C28H23F2IrN2O3- and a molecular weight of 665.72 g/mol. Its IUPAC name is 2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
PubChem CID153433146
Molecular FormulaC28H23F2IrN2O3-
Molecular Weight665.72 g/mol
Exact Mass666.13
IUPAC Name2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)c(C)c(C)c1C.FC1(F)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.[Ir]
InChIInChI=1S/C18H10F2NO.C10H13NO2.Ir/c19-18(20)13-7-1-2-9-15(13)22-16-10-5-6-12(17(16)18)14-8-3-4-11-21-14;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h1-5,7-11H;1-4H3,(H,12,13);/q-1;;
InChIKeyZEONWLFZQJAHLX-UHFFFAOYSA-N
XLogP6.81
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.72
LogP ≤ 56.81
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-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10310313
4-[2-[2-[(4-Fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10173838
4-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyridine-2-carboxylic Acid
CID 11348913
5-[4-[[4-(3-Methylphenyl)-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048354
5-[4-[[4-Phenyl-3-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine-2-carboxylic acid
CID 16048358
5-[4-[[4-Phenyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridine-2-carboxylic acid
CID 16048466
3-(4-Decoxy-2,3-difluorophenyl)-5-heptylpyridine-2-carboxylic acid
CID 17990256
5-(4-(Trifluoromethoxy)phenyl)picolinic acid
CID 53211478
Ethyl 6-[2-[5-(trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]pyridin-3-yl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 57862033
6-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 57862055
6-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862056
6-[2-[2-[(2-Fluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylate
CID 57862158

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The IUPAC name of 2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (CID 153433146) is 2-(9,9-difluoro-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-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The canonical SMILES for 2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is Cc1nc(C(=O)O)c(C)c(C)c1C.FC1(F)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.[Ir].
What is the InChIKey of 2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The InChIKey is ZEONWLFZQJAHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F2NO.C10H13NO2.Ir/c19-18(20)13-7-1-2-9-15(13)22-16-10-5-6-12(17(16)18)14-8-3-4-11-21-14;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h1-5,7-11H;1-4H3,(H,12,13);/q-1;;.
What are the key properties of 2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid has a molecular weight of 665.72 g/mol, XLogP of 6.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9-difluoro-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is sourced from PubChem (CID 153433146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).