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

C43H50IrN8-6 — CID 155625568

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

iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-ide (PubChem CID 155625568) has the molecular formula C43H50IrN8-6 and a molecular weight of 871.15 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;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-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;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-ide
• PubChem CID: 155625568
• Molecular Formula: C43H50IrN8-6
• Molecular Weight: 871.15 g/mol
• Exact Mass: 871.38
• IUPAC Name: iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-ide
• SMILES: CC(C)c1cc[c-]c(N2C=CN(CCCCN3C=CN(c4[c-]ccc(C(C)C)c4)[CH-]3)[CH-]2)c1.CC(C)c1cc[c-]c(N2[CH-]N(C)c3nccnc32)c1.[Ir]
• InChI: InChI=1S/C28H34N4.C15H16N4.Ir/c1-23(2)25-9-7-11-27(19-25)31-17-15-29(21-31)13-5-6-14-30-16-18-32(22-30)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;/h7-10,15-24H,5-6,13-14H2,1-4H3;4-5,7-11H,1-3H3;/q-4;-2
• InChIKey: IOWHRYKTLPYMJK-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 45.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.15
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-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;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-ide (CID 155625568) is iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-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;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-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;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-ide is CC(C)c1cc[c-]c(N2C=CN(CCCCN3C=CN(c4[c-]ccc(C(C)C)c4)[CH-]3)[CH-]2)c1.CC(C)c1cc[c-]c(N2[CH-]N(C)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;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-ide?

The InChIKey is IOWHRYKTLPYMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4.C15H16N4.Ir/c1-23(2)25-9-7-11-27(19-25)31-17-15-29(21-31)13-5-6-14-30-16-18-32(22-30)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;/h7-10,15-24H,5-6,13-14H2,1-4H3;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;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-ide?

iridium;1-methyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-ide has a molecular weight of 871.15 g/mol, XLogP of 9.54, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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;1-(3-propan-2-ylbenzene-6-id-1-yl)-3-[4-[3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-2H-imidazol-2-ide is sourced from PubChem (CID 155625568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).