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

C28H17IrN2O3S2- — CID 59621863

IUPAC6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid
SMILESO=S(=O)(O)c1ccccn1.[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H12NS.C5H5NO3S.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;7-10(8,9)5-3-1-2-4-6-5;/h1-7,9-13H;1-4H,(H,7,8,9);/q-1;;
InChIKeyDMIYFCLFLNDXDX-UHFFFAOYSA-N
MW685.81 g/mol
LogP6.88
Rot. Bonds2

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

6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid (PubChem CID 59621863) has the molecular formula C28H17IrN2O3S2- and a molecular weight of 685.81 g/mol. Its IUPAC name is 6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid.

Molecular Properties

Compound Name6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid
PubChem CID59621863
Molecular FormulaC28H17IrN2O3S2-
Molecular Weight685.81 g/mol
Exact Mass686.03
IUPAC Name6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid
SMILESO=S(=O)(O)c1ccccn1.[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H12NS.C5H5NO3S.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;7-10(8,9)5-3-1-2-4-6-5;/h1-7,9-13H;1-4H,(H,7,8,9);/q-1;;
InChIKeyDMIYFCLFLNDXDX-UHFFFAOYSA-N
XLogP6.88
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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

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Related Compounds

1-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;iridium;pyridine-2-sulfonic acid
CID 59621810
iridium;6-(3H-naphthalen-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-sulfonic acid
CID 59621765
iridium;3-(2-phenylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid
CID 59621726
3-(3H-1-benzothiophen-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-sulfonic acid
CID 59621462
4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium
CID 159898463
iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid
CID 59621725
iridium;3-(9-methyl-2H-carbazol-2-id-3-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;pyridine-2-sulfonic acid
CID 59622003
6,10-dihydro-5H-benzo[h]quinolin-10-ide;iridium;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621429
iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621550
1-[1-adamantyl(phenyl)phosphoryl]adamantane;2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium
CID 164702137
4-tert-butyl-2-(3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 167425350
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621838

Frequently Asked Questions

What is the IUPAC name of 6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid?
The IUPAC name of 6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid (CID 59621863) is 6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid.
What is the SMILES notation for 6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid?
The canonical SMILES for 6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid is O=S(=O)(O)c1ccccn1.[Ir].[c-]1ccc2c(sc3ccccc32)c1-c1cc2c3c(cccc3n1)C=C2.
What is the InChIKey of 6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid?
The InChIKey is DMIYFCLFLNDXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12NS.C5H5NO3S.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;7-10(8,9)5-3-1-2-4-6-5;/h1-7,9-13H;1-4H,(H,7,8,9);/q-1;;.
What are the key properties of 6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid?
6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid has a molecular weight of 685.81 g/mol, XLogP of 6.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3H-dibenzothiophen-3-id-4-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium;pyridine-2-sulfonic acid is sourced from PubChem (CID 59621863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).