3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid

C33H19IrN2O2S- — CID 59621992

IUPAC3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1cc2sc3ccccc3c2cc1-c1cc2c3c(cccc3n1)-c1ccccc1-2
InChIInChI=1S/C27H14NS.C6H5NO2.Ir/c1-2-7-18-17(6-1)20-9-5-10-23-27(20)22(18)15-24(28-23)16-12-13-26-21(14-16)19-8-3-4-11-25(19)29-26;8-6(9)5-3-1-2-4-7-5;/h1-11,13-15H;1-4H,(H,8,9);/q-1;;
InChIKeyJSPQAOQMRQEAGJ-UHFFFAOYSA-N
MW699.81 g/mol
LogP8.49
Rot. Bonds2

About 3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid

3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid (PubChem CID 59621992) has the molecular formula C33H19IrN2O2S- and a molecular weight of 699.81 g/mol. Its IUPAC name is 3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid
PubChem CID59621992
Molecular FormulaC33H19IrN2O2S-
Molecular Weight699.81 g/mol
Exact Mass700.08
IUPAC Name3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.[Ir].[c-]1cc2sc3ccccc3c2cc1-c1cc2c3c(cccc3n1)-c1ccccc1-2
InChIInChI=1S/C27H14NS.C6H5NO2.Ir/c1-2-7-18-17(6-1)20-9-5-10-23-27(20)22(18)15-24(28-23)16-12-13-26-21(14-16)19-8-3-4-11-25(19)29-26;8-6(9)5-3-1-2-4-7-5;/h1-11,13-15H;1-4H,(H,8,9);/q-1;;
InChIKeyJSPQAOQMRQEAGJ-UHFFFAOYSA-N
XLogP8.49
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.81
LogP ≤ 58.49
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 3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid (CID 59621992) is 3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid is O=C(O)c1ccccn1.[Ir].[c-]1cc2sc3ccccc3c2cc1-c1cc2c3c(cccc3n1)-c1ccccc1-2.
What is the InChIKey of 3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid?
The InChIKey is JSPQAOQMRQEAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14NS.C6H5NO2.Ir/c1-2-7-18-17(6-1)20-9-5-10-23-27(20)22(18)15-24(28-23)16-12-13-26-21(14-16)19-8-3-4-11-25(19)29-26;8-6(9)5-3-1-2-4-7-5;/h1-11,13-15H;1-4H,(H,8,9);/q-1;;.
What are the key properties of 3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid?
3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid has a molecular weight of 699.81 g/mol, XLogP of 8.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-dibenzothiophen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 59621992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).