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

C47H50IrN12-6 — CID 155625582

About iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-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-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide (PubChem CID 155625582) has the molecular formula C47H50IrN12-6 and a molecular weight of 975.22 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-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-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-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide
• PubChem CID: 155625582
• Molecular Formula: C47H50IrN12-6
• Molecular Weight: 975.22 g/mol
• Exact Mass: 975.39
• IUPAC Name: iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-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.CC(C)c1cc[c-]c(N2[CH-]N(CCCCN3[CH-]N(c4[c-]ccc(C(C)C)c4)c4nccnc43)c3nccnc32)c1.[Ir]
• InChI: InChI=1S/C32H34N8.C15H16N4.Ir/c1-23(2)25-9-7-11-27(19-25)39-21-37(29-31(39)35-15-13-33-29)17-5-6-18-38-22-40(32-30(38)34-14-16-36-32)28-12-8-10-26(20-28)24(3)4;1-11(2)12-5-4-6-13(9-12)19-10-18(3)14-15(19)17-8-7-16-14;/h7-10,13-16,19-24H,5-6,17-18H2,1-4H3;4-5,7-11H,1-3H3;/q-4;-2
• InChIKey: MWSJMQAWEQZOMF-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 96.78 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.22
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-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-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-id-1-yl]butyl]-2H-imidazo[4,5-b]pyrazin-2-ide (CID 155625582) is iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;3-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-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-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-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-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-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.CC(C)c1cc[c-]c(N2[CH-]N(CCCCN3[CH-]N(c4[c-]ccc(C(C)C)c4)c4nccnc43)c3nccnc32)c1.[Ir].

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

The InChIKey is MWSJMQAWEQZOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8.C15H16N4.Ir/c1-23(2)25-9-7-11-27(19-25)39-21-37(29-31(39)35-15-13-33-29)17-5-6-18-38-22-40(32-30(38)34-14-16-36-32)28-12-8-10-26(20-28)24(3)4;1-11(2)12-5-4-6-13(9-12)19-10-18(3)14-15(19)17-8-7-16-14;/h7-10,13-16,19-24H,5-6,17-18H2,1-4H3;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-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-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-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-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 975.22 g/mol, XLogP of 9.85, 11 rotatable bonds, 0 hydrogen bond donors, and 12 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-(3-propan-2-ylbenzene-6-id-1-yl)-1-[4-[3-(3-propan-2-ylbenzene-6-id-1-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 155625582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).