2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid

C28H25IrN2O4- — CID 153432896

IUPAC2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCc1ccc(-c2[c-]ccc3c2Oc2ccccc2O3)nc1.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir]
InChIInChI=1S/C18H12NO2.C10H13NO2.Ir/c1-12-9-10-14(19-11-12)13-5-4-8-17-18(13)21-16-7-3-2-6-15(16)20-17;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h2-4,6-11H,1H3;1-4H3,(H,12,13);/q-1;;
InChIKeyIJHCPLURMMYZJC-UHFFFAOYSA-N
MW645.74 g/mol
LogP6.77
Rot. Bonds2

About 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid

2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (PubChem CID 153432896) has the molecular formula C28H25IrN2O4- and a molecular weight of 645.74 g/mol. Its IUPAC name is 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
PubChem CID153432896
Molecular FormulaC28H25IrN2O4-
Molecular Weight645.74 g/mol
Exact Mass646.14
IUPAC Name2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid
SMILESCc1ccc(-c2[c-]ccc3c2Oc2ccccc2O3)nc1.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir]
InChIInChI=1S/C18H12NO2.C10H13NO2.Ir/c1-12-9-10-14(19-11-12)13-5-4-8-17-18(13)21-16-7-3-2-6-15(16)20-17;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h2-4,6-11H,1H3;1-4H3,(H,12,13);/q-1;;
InChIKeyIJHCPLURMMYZJC-UHFFFAOYSA-N
XLogP6.77
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.74
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The IUPAC name of 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid (CID 153432896) is 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid.
What is the SMILES notation for 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The canonical SMILES for 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is Cc1ccc(-c2[c-]ccc3c2Oc2ccccc2O3)nc1.Cc1nc(C(=O)O)c(C)c(C)c1C.[Ir].
What is the InChIKey of 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
The InChIKey is IJHCPLURMMYZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12NO2.C10H13NO2.Ir/c1-12-9-10-14(19-11-12)13-5-4-8-17-18(13)21-16-7-3-2-6-15(16)20-17;1-5-6(2)8(4)11-9(7(5)3)10(12)13;/h2-4,6-11H,1H3;1-4H3,(H,12,13);/q-1;;.
What are the key properties of 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid?
2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid has a molecular weight of 645.74 g/mol, XLogP of 6.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-dibenzo-p-dioxin-2-id-1-yl)-5-methylpyridine;iridium;3,4,5,6-tetramethylpyridine-2-carboxylic acid is sourced from PubChem (CID 153432896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).