iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide

C27H24IrN4-2 — CID 140724090

About iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide

iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide (PubChem CID 140724090) has the molecular formula C27H24IrN4-2 and a molecular weight of 596.73 g/mol. Its IUPAC name is iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide.

Molecular Properties

• Compound Name: iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
• PubChem CID: 140724090
• Molecular Formula: C27H24IrN4-2
• Molecular Weight: 596.73 g/mol
• Exact Mass: 597.16
• IUPAC Name: iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
• SMILES: CC(C)Cc1ccccc1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.[Ir]
• InChI: InChI=1S/C27H24N4.Ir/c1-20(2)17-21-9-6-7-14-25(21)22-10-8-13-24(18-22)31-19-30(23-11-4-3-5-12-23)26-27(31)29-16-15-28-26;/h3-12,14-16,18-20H,17H2,1-2H3;/q-2
• InChIKey: XPWQUBQJGNYROX-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.73
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
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;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide?

The IUPAC name of iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide (CID 140724090) is iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide.

What is the SMILES notation for iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide?

The canonical SMILES for iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide is CC(C)Cc1ccccc1-c1cc[c-]c(N2[CH-]N(c3ccccc3)c3nccnc32)c1.[Ir].

What is the InChIKey of iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide?

The InChIKey is XPWQUBQJGNYROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4.Ir/c1-20(2)17-21-9-6-7-14-25(21)22-10-8-13-24(18-22)31-19-30(23-11-4-3-5-12-23)26-27(31)29-16-15-28-26;/h3-12,14-16,18-20H,17H2,1-2H3;/q-2;.

What are the key properties of iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide?

iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide has a molecular weight of 596.73 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;3-[3-[2-(2-methylpropyl)phenyl]benzene-6-id-1-yl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide is sourced from PubChem (CID 140724090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).