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

C28H17IrN2O3S2- — CID 59621462

About 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

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 (PubChem CID 59621462) has the molecular formula C28H17IrN2O3S2- and a molecular weight of 685.81 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59621462
• Molecular Formula: C28H17IrN2O3S2-
• Molecular Weight: 685.81 g/mol
• Exact Mass: 686.03
• IUPAC Name: 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
• SMILES: O=S(=O)(O)c1ccccn1.[Ir].[c-]1c(-c2cc3c4c(cccc4n2)-c2ccccc2-3)sc2ccccc12
• InChI: InChI=1S/C23H12NS.C5H5NO3S.Ir/c1-4-11-21-14(6-1)12-22(25-21)20-13-18-16-8-3-2-7-15(16)17-9-5-10-19(24-20)23(17)18;7-10(8,9)5-3-1-2-4-6-5;/h1-11,13H;1-4H,(H,7,8,9);/q-1
• InChIKey: ZBCGRZRDBNMULF-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 80.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.81
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=S(=O)(O)c1ccccn1.[Ir].[c-]1c(-c2cc3c4c(cccc4n2)-c2ccccc2-3)sc2ccccc12.

What is the InChIKey of 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?

The InChIKey is ZBCGRZRDBNMULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12NS.C5H5NO3S.Ir/c1-4-11-21-14(6-1)12-22(25-21)20-13-18-16-8-3-2-7-15(16)17-9-5-10-19(24-20)23(17)18;7-10(8,9)5-3-1-2-4-6-5;/h1-11,13H;1-4H,(H,7,8,9);/q-1;;.

What are the key properties of 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?

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 has a molecular weight of 685.81 g/mol, XLogP of 6.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59621462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).