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

C47H58IrN8-6 — CID 155625556

About 1-[4-[4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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 155625556) has the molecular formula C47H58IrN8-6 and a molecular weight of 927.25 g/mol. Its IUPAC name is 1-[4-[4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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: 155625556
• Molecular Formula: C47H58IrN8-6
• Molecular Weight: 927.25 g/mol
• Exact Mass: 927.44
• IUPAC Name: 1-[4-[4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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-]ccc(C(C)C)c2)[CH-]N1CCCCN1[CH-]N(c2[c-]ccc(C(C)C)c2)C(C)=C1C.[Ir]
• InChI: InChI=1S/C32H42N4.C15H16N4.Ir/c1-23(2)29-13-11-15-31(19-29)35-21-33(25(5)27(35)7)17-9-10-18-34-22-36(28(8)26(34)6)32-16-12-14-30(20-32)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;/h11-14,19-24H,9-10,17-18H2,1-8H3;4-5,7-11H,1-3H3;/q-4;-2
• InChIKey: FJTWVNIHFIKDGN-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 45.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.25
LogP ≤ 5	11.10
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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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 155625556) is 1-[4-[4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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-]ccc(C(C)C)c2)[CH-]N1CCCCN1[CH-]N(c2[c-]ccc(C(C)C)c2)C(C)=C1C.[Ir].

What is the InChIKey of 1-[4-[4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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 FJTWVNIHFIKDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4.C15H16N4.Ir/c1-23(2)29-13-11-15-31(19-29)35-21-33(25(5)27(35)7)17-9-10-18-34-22-36(28(8)26(34)6)32-16-12-14-30(20-32)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;/h11-14,19-24H,9-10,17-18H2,1-8H3;4-5,7-11H,1-3H3;/q-4;-2;.

What are the key properties of 1-[4-[4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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 927.25 g/mol, XLogP of 11.10, 11 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-(3-propan-2-ylbenzene-6-id-1-yl)-2H-imidazol-2-id-1-yl]butyl]-4,5-dimethyl-3-(3-propan-2-ylbenzene-6-id-1-yl)-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 155625556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).