iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide

C39H36IrN14-6 — CID 155625588

About iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide

iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide (PubChem CID 155625588) has the molecular formula C39H36IrN14-6 and a molecular weight of 893.03 g/mol. Its IUPAC name is iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
• PubChem CID: 155625588
• Molecular Formula: C39H36IrN14-6
• Molecular Weight: 893.03 g/mol
• Exact Mass: 893.29
• IUPAC Name: iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
• SMILES: CC(C)c1cc[c-]c(N2[CH-]N(C)c3nccnc32)c1.[Ir].[c-]1cccnc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccn3)c3nccnc32)c2nccnc21
• InChI: InChI=1S/C24H20N10.C15H16N4.Ir/c1-3-9-25-19(7-1)33-17-31(21-23(33)29-13-11-27-21)15-5-6-16-32-18-34(20-8-2-4-10-26-20)24-22(32)28-12-14-30-24;1-11(2)12-5-4-6-13(9-12)19-10-18(3)14-15(19)17-8-7-16-14;/h1-4,9-14,17-18H,5-6,15-16H2;4-5,7-11H,1-3H3;/q-4;-2
• InChIKey: TWAFDWFPNGIJAI-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 122.56 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.03
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide (CID 155625588) is iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide is CC(C)c1cc[c-]c(N2[CH-]N(C)c3nccnc32)c1.[Ir].[c-]1cccnc1N1[CH-]N(CCCCN2[CH-]N(c3[c-]cccn3)c3nccnc32)c2nccnc21.

What is the InChIKey of iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide?

The InChIKey is TWAFDWFPNGIJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N10.C15H16N4.Ir/c1-3-9-25-19(7-1)33-17-31(21-23(33)29-13-11-27-21)15-5-6-16-32-18-34(20-8-2-4-10-26-20)24-22(32)28-12-14-30-24;1-11(2)12-5-4-6-13(9-12)19-10-18(3)14-15(19)17-8-7-16-14;/h1-4,9-14,17-18H,5-6,15-16H2;4-5,7-11H,1-3H3;/q-4;-2;.

What are the key properties of iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide?

iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide has a molecular weight of 893.03 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3H-pyridin-3-id-2-yl)-1-[4-[3-(3H-pyridin-3-id-2-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide is sourced from PubChem (CID 155625588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).