iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide

C37H31IrN13-6 — CID 155625560

About iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide

iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide (PubChem CID 155625560) has the molecular formula C37H31IrN13-6 and a molecular weight of 849.96 g/mol. Its IUPAC name is iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide.

Molecular Properties

• Compound Name: iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
• PubChem CID: 155625560
• Molecular Formula: C37H31IrN13-6
• Molecular Weight: 849.96 g/mol
• Exact Mass: 850.25
• IUPAC Name: iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
• SMILES: CN1[CH-]N(c2[c-]ccnc2)c2nccnc21.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21
• InChI: InChI=1S/C26H22N8.C11H9N5.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-15-8-16(9-3-2-4-12-7-9)11-10(15)13-5-6-14-11;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;2,4-8H,1H3;/q-4;-2
• InChIKey: LMLHXCRVCODHOI-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 109.67 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.96
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide?

The IUPAC name of iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide (CID 155625560) is iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide.

What is the SMILES notation for iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide?

The canonical SMILES for iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide is CN1[CH-]N(c2[c-]ccnc2)c2nccnc21.[Ir].[c-]1ccccc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccc3)c3nccnc32)c2nccnc21.

What is the InChIKey of iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide?

The InChIKey is LMLHXCRVCODHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8.C11H9N5.Ir/c1-3-9-21(10-4-1)33-19-31(23-25(33)29-15-13-27-23)17-7-8-18-32-20-34(22-11-5-2-6-12-22)26-24(32)28-14-16-30-26;1-15-8-16(9-3-2-4-12-7-9)11-10(15)13-5-6-14-11;/h1-6,9,11,13-16,19-20H,7-8,17-18H2;2,4-8H,1H3;/q-4;-2;.

What are the key properties of iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide?

iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide has a molecular weight of 849.96 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-methyl-3-(4H-pyridin-4-id-3-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-phenyl-1-[4-(3-phenyl-2H-imidazo[4,5-b]pyrazin-2-id-1-yl)butyl]-2H-imidazo[4,5-b]pyrazin-2-ide is sourced from PubChem (CID 155625560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).