iridium;isoquinoline-3-carboxylic acid;3-(3-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

C37H23IrN2O2- — CID 59622209

About iridium;isoquinoline-3-carboxylic acid;3-(3-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

iridium;isoquinoline-3-carboxylic acid;3-(3-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 (PubChem CID 59622209) has the molecular formula C37H23IrN2O2- and a molecular weight of 719.82 g/mol. Its IUPAC name is iridium;isoquinoline-3-carboxylic acid;3-(3-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.

Molecular Properties

• Compound Name: iridium;isoquinoline-3-carboxylic acid;3-(3-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
• PubChem CID: 59622209
• Molecular Formula: C37H23IrN2O2-
• Molecular Weight: 719.82 g/mol
• Exact Mass: 720.14
• IUPAC Name: iridium;isoquinoline-3-carboxylic acid;3-(3-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
• SMILES: O=C(O)c1cc2ccccc2cn1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1cc2c3c(cccc3n1)-c1ccccc1-2
• InChI: InChI=1S/C27H16N.C10H7NO2.Ir/c1-2-8-18(9-3-1)19-10-6-11-20(16-19)26-17-24-22-13-5-4-12-21(22)23-14-7-15-25(28-26)27(23)24;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-10,12-17H;1-6H,(H,12,13);/q-1
• InChIKey: JKTKDWOIXJEFDP-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 63.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.82
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;isoquinoline-3-carboxylic acid;3-(3-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?

The IUPAC name of iridium;isoquinoline-3-carboxylic acid;3-(3-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 (CID 59622209) is iridium;isoquinoline-3-carboxylic acid;3-(3-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.

What is the SMILES notation for iridium;isoquinoline-3-carboxylic acid;3-(3-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?

The canonical SMILES for iridium;isoquinoline-3-carboxylic acid;3-(3-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 is O=C(O)c1cc2ccccc2cn1.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1cc2c3c(cccc3n1)-c1ccccc1-2.

What is the InChIKey of iridium;isoquinoline-3-carboxylic acid;3-(3-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?

The InChIKey is JKTKDWOIXJEFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N.C10H7NO2.Ir/c1-2-8-18(9-3-1)19-10-6-11-20(16-19)26-17-24-22-13-5-4-12-21(22)23-14-7-15-25(28-26)27(23)24;12-10(13)9-5-7-3-1-2-4-8(7)6-11-9;/h1-10,12-17H;1-6H,(H,12,13);/q-1;;.

What are the key properties of iridium;isoquinoline-3-carboxylic acid;3-(3-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?

iridium;isoquinoline-3-carboxylic acid;3-(3-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 has a molecular weight of 719.82 g/mol, XLogP of 8.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;isoquinoline-3-carboxylic acid;3-(3-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 is sourced from PubChem (CID 59622209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).