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

C28H17IrN2O5S2- — CID 59621810

About 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

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 (PubChem CID 59621810) has the molecular formula C28H17IrN2O5S2- and a molecular weight of 717.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59621810
• Molecular Formula: C28H17IrN2O5S2-
• Molecular Weight: 717.80 g/mol
• Exact Mass: 718.02
• IUPAC Name: 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
• SMILES: O=S(=O)(O)c1ccccn1.O=S1(=O)c2ccccc2-c2c(-c3cc4c5c(cccc5n3)C=C4)[c-]ccc21.[Ir]
• InChI: InChI=1S/C23H12NO2S.C5H5NO3S.Ir/c25-27(26)20-9-2-1-6-17(20)23-16(7-4-10-21(23)27)19-13-15-12-11-14-5-3-8-18(24-19)22(14)15;7-10(8,9)5-3-1-2-4-6-5;/h1-6,8-13H;1-4H,(H,7,8,9);/q-1
• InChIKey: PZWWRQPLQUMJPK-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 114.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.80
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=S(=O)(O)c1ccccn1.O=S1(=O)c2ccccc2-c2c(-c3cc4c5c(cccc5n3)C=C4)[c-]ccc21.[Ir].

What is the InChIKey of 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?

The InChIKey is PZWWRQPLQUMJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12NO2S.C5H5NO3S.Ir/c25-27(26)20-9-2-1-6-17(20)23-16(7-4-10-21(23)27)19-13-15-12-11-14-5-3-8-18(24-19)22(14)15;7-10(8,9)5-3-1-2-4-6-5;/h1-6,8-13H;1-4H,(H,7,8,9);/q-1;;.

What are the key properties of 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?

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 has a molecular weight of 717.80 g/mol, XLogP of 5.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59621810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).