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

C30H29IrN2O3- — CID 153433097

IUPAC2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCC1(C)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir]
InChIInChI=1S/C20H16NO.C10H13NO2.Ir/c1-20(2)15-9-3-4-11-17(15)22-18-12-7-8-14(19(18)20)16-10-5-6-13-21-16;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h3-7,9-13H,1-2H3;1-4H3,(H,12,13);/q-1;;
InChIKeyAQLDXHCVGXWOIX-UHFFFAOYSA-N
MW657.79 g/mol
LogP6.99
Rot. Bonds2

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

2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 153433097) has the molecular formula C30H29IrN2O3- and a molecular weight of 657.79 g/mol. Its IUPAC name is 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
PubChem CID153433097
Molecular FormulaC30H29IrN2O3-
Molecular Weight657.79 g/mol
Exact Mass658.18
IUPAC Name2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCC1(C)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir]
InChIInChI=1S/C20H16NO.C10H13NO2.Ir/c1-20(2)15-9-3-4-11-17(15)22-18-12-7-8-14(19(18)20)16-10-5-6-13-21-16;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h3-7,9-13H,1-2H3;1-4H3,(H,12,13);/q-1;;
InChIKeyAQLDXHCVGXWOIX-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'}

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

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Launch Full Analysis

Related Compounds

4-[7,7-Dimethyl-1-(pyridin-3-ylmethyl)-4,5,8,9-tetrahydrochromeno[6,7-g]indol-3-yl]benzoic acid
CID 11754188
4,4-Bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 22106642
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-carboxylic acid
CID 57862159
6-[2-[2-[(4-Fluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862199
6-[2-[5-(Trifluoromethyl)-2-[(2,4,6-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862375
6-[2-[5-(Trifluoromethyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862435
6-[2-[2-[(2,6-Difluorophenyl)methoxy]-5-(trifluoromethyl)-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862541
6-[2-[5-(Trifluoromethyl)-2-[(2,4,5-trifluorophenyl)methoxy]-3-pyridinyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862665
6-[2-[2-Phenylmethoxy-5-(trifluoromethyl)pyridin-3-yl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 57862666
6-[4-[5-(Trifluoromethyl)pyridin-2-yl]oxyphenyl]pyridine-2-carboxylic acid
CID 68076923
(2-Fluorophenyl) 5-(4-hydroxy-3,5-dimethylphenyl)pyridine-2-carboxylate
CID 68334941

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The IUPAC name of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (CID 153433097) is 2-(9,9-dimethyl-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-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The canonical SMILES for 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is CC1(C)c2ccccc2Oc2cc[c-]c(-c3ccccn3)c21.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir].
What is the InChIKey of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The InChIKey is AQLDXHCVGXWOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16NO.C10H13NO2.Ir/c1-20(2)15-9-3-4-11-17(15)22-18-12-7-8-14(19(18)20)16-10-5-6-13-21-16;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h3-7,9-13H,1-2H3;1-4H3,(H,12,13);/q-1;;.
What are the key properties of 2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
2-(9,9-dimethyl-2H-xanthen-2-id-1-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-2H-xanthen-2-id-1-yl)pyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is sourced from PubChem (CID 153433097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).