6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid

C29H17IrN2O3- — CID 59621728

IUPAC6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H12NO.C6H5NO2.Ir/c1-2-10-21-16(6-1)17-7-4-8-18(23(17)25-21)20-13-15-12-11-14-5-3-9-19(24-20)22(14)15;8-6(9)5-3-1-2-4-7-5;/h1-7,9-13H;1-4H,(H,8,9);/q-1;;
InChIKeyYEURRGFTNQYAMS-UHFFFAOYSA-N
MW633.68 g/mol
LogP6.86
Rot. Bonds2

About 6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid

6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid (PubChem CID 59621728) has the molecular formula C29H17IrN2O3- and a molecular weight of 633.68 g/mol. Its IUPAC name is 6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid
PubChem CID59621728
Molecular FormulaC29H17IrN2O3-
Molecular Weight633.68 g/mol
Exact Mass634.09
IUPAC Name6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H12NO.C6H5NO2.Ir/c1-2-10-21-16(6-1)17-7-4-8-18(23(17)25-21)20-13-15-12-11-14-5-3-9-19(24-20)22(14)15;8-6(9)5-3-1-2-4-7-5;/h1-7,9-13H;1-4H,(H,8,9);/q-1;;
InChIKeyYEURRGFTNQYAMS-UHFFFAOYSA-N
XLogP6.86
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.68
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid with MolForge

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Related Compounds

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5-Fluoro PB-22 5-hydroxyisoquinoline isomer
CID 124518902
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Frequently Asked Questions

What is the IUPAC name of 6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid (CID 59621728) is 6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid is O=C(O)c1ccccn1.[Ir].[c-]1ccc2c(oc3ccccc32)c1-c1cc2c3c(cccc3n1)C=C2.
What is the InChIKey of 6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid?
The InChIKey is YEURRGFTNQYAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12NO.C6H5NO2.Ir/c1-2-10-21-16(6-1)17-7-4-8-18(23(17)25-21)20-13-15-12-11-14-5-3-9-19(24-20)22(14)15;8-6(9)5-3-1-2-4-7-5;/h1-7,9-13H;1-4H,(H,8,9);/q-1;;.
What are the key properties of 6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid?
6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid has a molecular weight of 633.68 g/mol, XLogP of 6.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3H-dibenzofuran-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 59621728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).