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

C29H17IrN2O2S- — CID 59621862

IUPAC6-(2H-dibenzothiophen-2-id-1-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-]1ccc2sc3ccccc3c2c1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H12NS.C6H5NO2.Ir/c1-2-9-20-17(6-1)23-16(7-4-10-21(23)25-20)19-13-15-12-11-14-5-3-8-18(24-19)22(14)15;8-6(9)5-3-1-2-4-7-5;/h1-6,8-13H;1-4H,(H,8,9);/q-1;;
InChIKeyVYNLPICSQIQTTG-UHFFFAOYSA-N
MW649.75 g/mol
LogP7.33
Rot. Bonds2

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

6-(2H-dibenzothiophen-2-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid (PubChem CID 59621862) has the molecular formula C29H17IrN2O2S- and a molecular weight of 649.75 g/mol. Its IUPAC name is 6-(2H-dibenzothiophen-2-id-1-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-(2H-dibenzothiophen-2-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid
PubChem CID59621862
Molecular FormulaC29H17IrN2O2S-
Molecular Weight649.75 g/mol
Exact Mass650.06
IUPAC Name6-(2H-dibenzothiophen-2-id-1-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-]1ccc2sc3ccccc3c2c1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H12NS.C6H5NO2.Ir/c1-2-9-20-17(6-1)23-16(7-4-10-21(23)25-20)19-13-15-12-11-14-5-3-8-18(24-19)22(14)15;8-6(9)5-3-1-2-4-7-5;/h1-6,8-13H;1-4H,(H,8,9);/q-1;;
InChIKeyVYNLPICSQIQTTG-UHFFFAOYSA-N
XLogP7.33
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-(2H-dibenzothiophen-2-id-1-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-(2H-dibenzothiophen-2-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid (CID 59621862) is 6-(2H-dibenzothiophen-2-id-1-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-(2H-dibenzothiophen-2-id-1-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-(2H-dibenzothiophen-2-id-1-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-]1ccc2sc3ccccc3c2c1-c1cc2c3c(cccc3n1)C=C2.
What is the InChIKey of 6-(2H-dibenzothiophen-2-id-1-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 VYNLPICSQIQTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12NS.C6H5NO2.Ir/c1-2-9-20-17(6-1)23-16(7-4-10-21(23)25-20)19-13-15-12-11-14-5-3-8-18(24-19)22(14)15;8-6(9)5-3-1-2-4-7-5;/h1-6,8-13H;1-4H,(H,8,9);/q-1;;.
What are the key properties of 6-(2H-dibenzothiophen-2-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-carboxylic acid?
6-(2H-dibenzothiophen-2-id-1-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 649.75 g/mol, XLogP of 7.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2H-dibenzothiophen-2-id-1-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 59621862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).