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

C25H15IrN2O3- — CID 59621669

IUPAC6-(3H-1-benzofuran-3-id-2-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-]1c(-c2cc3c4c(cccc4n2)C=C3)oc2ccccc12
InChIInChI=1S/C19H10NO.C6H5NO2.Ir/c1-2-7-17-13(4-1)11-18(21-17)16-10-14-9-8-12-5-3-6-15(20-16)19(12)14;8-6(9)5-3-1-2-4-7-5;/h1-10H;1-4H,(H,8,9);/q-1;;
InChIKeyCQSFXERKRQTWIH-UHFFFAOYSA-N
MW583.62 g/mol
LogP5.71
Rot. Bonds2

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

6-(3H-1-benzofuran-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid (PubChem CID 59621669) has the molecular formula C25H15IrN2O3- and a molecular weight of 583.62 g/mol. Its IUPAC name is 6-(3H-1-benzofuran-3-id-2-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-1-benzofuran-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid
PubChem CID59621669
Molecular FormulaC25H15IrN2O3-
Molecular Weight583.62 g/mol
Exact Mass584.07
IUPAC Name6-(3H-1-benzofuran-3-id-2-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-]1c(-c2cc3c4c(cccc4n2)C=C3)oc2ccccc12
InChIInChI=1S/C19H10NO.C6H5NO2.Ir/c1-2-7-17-13(4-1)11-18(21-17)16-10-14-9-8-12-5-3-6-15(20-16)19(12)14;8-6(9)5-3-1-2-4-7-5;/h1-10H;1-4H,(H,8,9);/q-1;;
InChIKeyCQSFXERKRQTWIH-UHFFFAOYSA-N
XLogP5.71
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(3H-1-benzofuran-3-id-2-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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Frequently Asked Questions

What is the IUPAC name of 6-(3H-1-benzofuran-3-id-2-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-1-benzofuran-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid (CID 59621669) is 6-(3H-1-benzofuran-3-id-2-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-1-benzofuran-3-id-2-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-1-benzofuran-3-id-2-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-]1c(-c2cc3c4c(cccc4n2)C=C3)oc2ccccc12.
What is the InChIKey of 6-(3H-1-benzofuran-3-id-2-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 CQSFXERKRQTWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10NO.C6H5NO2.Ir/c1-2-7-17-13(4-1)11-18(21-17)16-10-14-9-8-12-5-3-6-15(20-16)19(12)14;8-6(9)5-3-1-2-4-7-5;/h1-10H;1-4H,(H,8,9);/q-1;;.
What are the key properties of 6-(3H-1-benzofuran-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid?
6-(3H-1-benzofuran-3-id-2-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 583.62 g/mol, XLogP of 5.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3H-1-benzofuran-3-id-2-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 59621669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).