iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline

C45H31IrN3O2-2 — CID 58240122

About iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline

iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline (PubChem CID 58240122) has the molecular formula C45H31IrN3O2-2 and a molecular weight of 837.98 g/mol. Its IUPAC name is iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline.

Molecular Properties

• Compound Name: iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline
• PubChem CID: 58240122
• Molecular Formula: C45H31IrN3O2-2
• Molecular Weight: 837.98 g/mol
• Exact Mass: 838.21
• IUPAC Name: iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline
• SMILES: Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.[Ir].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1-c1nccc2ccccc12
• InChI: InChI=1S/C26H17N2.C19H14NO2.Ir/c1-2-8-19(9-3-1)21-16-22(25-12-6-7-14-27-25)18-23(17-21)26-24-11-5-4-10-20(24)13-15-28-26;1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;/h1-17H;2-5,7-12H,1H3,(H,21,22);/q2*-1
• InChIKey: VGUGHVYPCFQKRH-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 75.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.98
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline?

The IUPAC name of iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline (CID 58240122) is iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline.

What is the SMILES notation for iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline?

The canonical SMILES for iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline is Cc1ccc(-c2cc(C(=O)O)nc(-c3[c-]cccc3)c2)cc1.[Ir].[c-]1c(-c2ccccn2)cc(-c2ccccc2)cc1-c1nccc2ccccc12.

What is the InChIKey of iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline?

The InChIKey is VGUGHVYPCFQKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17N2.C19H14NO2.Ir/c1-2-8-19(9-3-1)21-16-22(25-12-6-7-14-27-25)18-23(17-21)26-24-11-5-4-10-20(24)13-15-28-26;1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)20-18(12-16)19(21)22;/h1-17H;2-5,7-12H,1H3,(H,21,22);/q2*-1;.

What are the key properties of iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline?

iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline has a molecular weight of 837.98 g/mol, XLogP of 10.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;4-(4-methylphenyl)-6-phenylpyridine-2-carboxylic acid;1-(3-phenyl-5-pyridin-2-ylbenzene-6-id-1-yl)isoquinoline is sourced from PubChem (CID 58240122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).