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

C33H19IrN2O4S- — CID 59622026

IUPAC3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.O=S1(=O)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)cc21.[Ir]
InChIInChI=1S/C27H14NO2S.C6H5NO2.Ir/c29-31(30)25-11-4-3-8-19(25)20-13-12-16(14-26(20)31)24-15-22-18-7-2-1-6-17(18)21-9-5-10-23(28-24)27(21)22;8-6(9)5-3-1-2-4-7-5;/h1-11,13-15H;1-4H,(H,8,9);/q-1;;
InChIKeyHEMCLQCKWAKNFE-UHFFFAOYSA-N
MW731.81 g/mol
LogP6.94
Rot. Bonds2

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

3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid (PubChem CID 59622026) has the molecular formula C33H19IrN2O4S- and a molecular weight of 731.81 g/mol. Its IUPAC name is 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid
PubChem CID59622026
Molecular FormulaC33H19IrN2O4S-
Molecular Weight731.81 g/mol
Exact Mass732.07
IUPAC Name3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid
SMILESO=C(O)c1ccccn1.O=S1(=O)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)cc21.[Ir]
InChIInChI=1S/C27H14NO2S.C6H5NO2.Ir/c29-31(30)25-11-4-3-8-19(25)20-13-12-16(14-26(20)31)24-15-22-18-7-2-1-6-17(18)21-9-5-10-23(28-24)27(21)22;8-6(9)5-3-1-2-4-7-5;/h1-11,13-15H;1-4H,(H,8,9);/q-1;;
InChIKeyHEMCLQCKWAKNFE-UHFFFAOYSA-N
XLogP6.94
TPSA97.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.81
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid?
The IUPAC name of 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid (CID 59622026) is 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid.
What is the SMILES notation for 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid?
The canonical SMILES for 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid is O=C(O)c1ccccn1.O=S1(=O)c2ccccc2-c2c[c-]c(-c3cc4c5c(cccc5n3)-c3ccccc3-4)cc21.[Ir].
What is the InChIKey of 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid?
The InChIKey is HEMCLQCKWAKNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14NO2S.C6H5NO2.Ir/c29-31(30)25-11-4-3-8-19(25)20-13-12-16(14-26(20)31)24-15-22-18-7-2-1-6-17(18)21-9-5-10-23(28-24)27(21)22;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-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid?
3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid has a molecular weight of 731.81 g/mol, XLogP of 6.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-carboxylic acid is sourced from PubChem (CID 59622026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).