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

C38H40IrN8-6 — CID 155625597

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

1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide (PubChem CID 155625597) has the molecular formula C38H40IrN8-6 and a molecular weight of 801.01 g/mol. Its IUPAC name is 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide.

Molecular Properties

• Compound Name: 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
• PubChem CID: 155625597
• Molecular Formula: C38H40IrN8-6
• Molecular Weight: 801.01 g/mol
• Exact Mass: 801.30
• IUPAC Name: 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide
• SMILES: CC1=C(C)N(c2[c-]cccc2)[CH-]N1CCCCN1[CH-]N(c2[c-]cccc2)C(C)=C1C.CN1[CH-]N(c2[c-]cccc2)c2nccnc21.[Ir]
• InChI: InChI=1S/C26H30N4.C12H10N4.Ir/c1-21-23(3)29(25-13-7-5-8-14-25)19-27(21)17-11-12-18-28-20-30(24(4)22(28)2)26-15-9-6-10-16-26;1-15-9-16(10-5-3-2-4-6-10)12-11(15)13-7-8-14-12;/h5-10,13,15,19-20H,11-12,17-18H2,1-4H3;2-5,7-9H,1H3;/q-4;-2
• InChIKey: XZHMNDUETKPANU-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 45.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.01
LogP ≤ 5	7.73
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 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide?

The IUPAC name of 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide (CID 155625597) is 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide.

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

The canonical SMILES for 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide is CC1=C(C)N(c2[c-]cccc2)[CH-]N1CCCCN1[CH-]N(c2[c-]cccc2)C(C)=C1C.CN1[CH-]N(c2[c-]cccc2)c2nccnc21.[Ir].

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

The InChIKey is XZHMNDUETKPANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4.C12H10N4.Ir/c1-21-23(3)29(25-13-7-5-8-14-25)19-27(21)17-11-12-18-28-20-30(24(4)22(28)2)26-15-9-6-10-16-26;1-15-9-16(10-5-3-2-4-6-10)12-11(15)13-7-8-14-12;/h5-10,13,15,19-20H,11-12,17-18H2,1-4H3;2-5,7-9H,1H3;/q-4;-2;.

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

1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide has a molecular weight of 801.01 g/mol, XLogP of 7.73, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4,5-dimethyl-3-phenyl-2H-imidazol-2-id-1-yl)butyl]-4,5-dimethyl-3-phenyl-2H-imidazol-2-ide;iridium;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide is sourced from PubChem (CID 155625597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).