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

C41H46IrN8-6 — CID 155625580

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-(3-propan-2-ylbenzene-6-id-1-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide (PubChem CID 155625580) has the molecular formula C41H46IrN8-6 and a molecular weight of 843.09 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-(3-propan-2-ylbenzene-6-id-1-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide
• PubChem CID: 155625580
• Molecular Formula: C41H46IrN8-6
• Molecular Weight: 843.09 g/mol
• Exact Mass: 843.35
• 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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide
• SMILES: CC(C)c1cc[c-]c(N2[CH-]N(C)c3nccnc32)c1.CC1=C(C)N(c2[c-]cccc2)[CH-]N1CCCCN1[CH-]N(c2[c-]cccc2)C(C)=C1C.[Ir]
• InChI: InChI=1S/C26H30N4.C15H16N4.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;1-11(2)12-5-4-6-13(9-12)19-10-18(3)14-15(19)17-8-7-16-14;/h5-10,13,15,19-20H,11-12,17-18H2,1-4H3;4-5,7-11H,1-3H3;/q-4;-2
• InChIKey: UXDAVKJQLWRZGP-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 45.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.09
LogP ≤ 5	8.86
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-(3-propan-2-ylbenzene-6-id-1-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide (CID 155625580) 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-(3-propan-2-ylbenzene-6-id-1-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide is CC(C)c1cc[c-]c(N2[CH-]N(C)c3nccnc32)c1.CC1=C(C)N(c2[c-]cccc2)[CH-]N1CCCCN1[CH-]N(c2[c-]cccc2)C(C)=C1C.[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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide?

The InChIKey is UXDAVKJQLWRZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4.C15H16N4.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;1-11(2)12-5-4-6-13(9-12)19-10-18(3)14-15(19)17-8-7-16-14;/h5-10,13,15,19-20H,11-12,17-18H2,1-4H3;4-5,7-11H,1-3H3;/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-(3-propan-2-ylbenzene-6-id-1-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide has a molecular weight of 843.09 g/mol, XLogP of 8.86, 9 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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazo[4,5-b]pyrazin-2-ide is sourced from PubChem (CID 155625580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).