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

C32H21IrN2O3S- — CID 59621726

About 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

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 (PubChem CID 59621726) has the molecular formula C32H21IrN2O3S- and a molecular weight of 705.82 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 59621726
• Molecular Formula: C32H21IrN2O3S-
• Molecular Weight: 705.82 g/mol
• Exact Mass: 706.09
• IUPAC Name: 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
• SMILES: O=S(=O)(O)c1ccccn1.[Ir].[c-]1cccc(-c2ccccc2)c1-c1cc2c3c(cccc3n1)-c1ccccc1-2
• InChI: InChI=1S/C27H16N.C5H5NO3S.Ir/c1-2-9-18(10-3-1)19-11-4-7-14-22(19)26-17-24-21-13-6-5-12-20(21)23-15-8-16-25(28-26)27(23)24;7-10(8,9)5-3-1-2-4-6-5;/h1-13,15-17H;1-4H,(H,7,8,9);/q-1
• InChIKey: UOSWCORKKPBPEX-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 80.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.82
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=S(=O)(O)c1ccccn1.[Ir].[c-]1cccc(-c2ccccc2)c1-c1cc2c3c(cccc3n1)-c1ccccc1-2.

What is the InChIKey of 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?

The InChIKey is UOSWCORKKPBPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N.C5H5NO3S.Ir/c1-2-9-18(10-3-1)19-11-4-7-14-22(19)26-17-24-21-13-6-5-12-20(21)23-15-8-16-25(28-26)27(23)24;7-10(8,9)5-3-1-2-4-6-5;/h1-13,15-17H;1-4H,(H,7,8,9);/q-1;;.

What are the key properties of 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?

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 has a molecular weight of 705.82 g/mol, XLogP of 7.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 59621726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).