4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid

C32H34IrN3O3- — CID 153433081

IUPAC4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)c(C)c(C)c1C.[2H]C([2H])([2H])N1c2cc[c-]c(-c3cc(C)c(C)cn3)c2Oc2c1ccc(C)c2C.[Ir]
InChIInChI=1S/C22H21N2O.C10H13NO2.Ir/c1-13-9-10-20-21(16(13)4)25-22-17(7-6-8-19(22)24(20)5)18-11-14(2)15(3)12-23-18;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h6,8-12H,1-5H3;1-4H3,(H,12,13);/q-1;;/i5D3;;
InChIKeyFTMNZWOSPWCAOL-YLSPSJLGSA-N
MW703.88 g/mol
LogP7.67
Rot. Bonds3

About 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid

4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 153433081) has the molecular formula C32H34IrN3O3- and a molecular weight of 703.88 g/mol. Its IUPAC name is 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
PubChem CID153433081
Molecular FormulaC32H34IrN3O3-
Molecular Weight703.88 g/mol
Exact Mass704.24
IUPAC Name4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCc1nc(C(=O)O)c(C)c(C)c1C.[2H]C([2H])([2H])N1c2cc[c-]c(-c3cc(C)c(C)cn3)c2Oc2c1ccc(C)c2C.[Ir]
InChIInChI=1S/C22H21N2O.C10H13NO2.Ir/c1-13-9-10-20-21(16(13)4)25-22-17(7-6-8-19(22)24(20)5)18-11-14(2)15(3)12-23-18;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h6,8-12H,1-5H3;1-4H3,(H,12,13);/q-1;;/i5D3;;
InChIKeyFTMNZWOSPWCAOL-YLSPSJLGSA-N
XLogP7.67
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.88
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The IUPAC name of 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (CID 153433081) is 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.
What is the SMILES notation for 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The canonical SMILES for 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is Cc1nc(C(=O)O)c(C)c(C)c1C.[2H]C([2H])([2H])N1c2cc[c-]c(-c3cc(C)c(C)cn3)c2Oc2c1ccc(C)c2C.[Ir].
What is the InChIKey of 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The InChIKey is FTMNZWOSPWCAOL-YLSPSJLGSA-N. The full InChI is InChI=1S/C22H21N2O.C10H13NO2.Ir/c1-13-9-10-20-21(16(13)4)25-22-17(7-6-8-19(22)24(20)5)18-11-14(2)15(3)12-23-18;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h6,8-12H,1-5H3;1-4H3,(H,12,13);/q-1;;/i5D3;;.
What are the key properties of 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid has a molecular weight of 703.88 g/mol, XLogP of 7.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dimethyl-2-pyridinyl)-6,7-dimethyl-10-(trideuteriomethyl)-3H-phenoxazin-3-ide;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is sourced from PubChem (CID 153433081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).