2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)

C52H45IrN4O — CID 171438583

About 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)

2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+) (PubChem CID 171438583) has the molecular formula C52H45IrN4O and a molecular weight of 934.18 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+).

Molecular Properties

• Compound Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)
• PubChem CID: 171438583
• Molecular Formula: C52H45IrN4O
• Molecular Weight: 934.18 g/mol
• Exact Mass: 934.32
• IUPAC Name: 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)
• SMILES: Cc1c[c-]c(-c2cc(C)c(CCc3cccc(CCc4c[c-]c(-c5cc(C)c(C)cn5)cc4)c3)cn2)cc1.Cn1ccnc1-c1[c-]ccc2c1oc1ccccc12.[Ir+3]
• InChI: InChI=1S/C36H34N2.C16H11N2O.Ir/c1-25-8-15-32(16-9-25)36-21-27(3)34(24-38-36)19-14-31-7-5-6-30(22-31)11-10-29-12-17-33(18-13-29)35-20-26(2)28(4)23-37-35;1-18-10-9-17-16(18)13-7-4-6-12-11-5-2-3-8-14(11)19-15(12)13;/h5-9,12-13,15,17,20-24H,10-11,14,19H2,1-4H3;2-6,8-10H,1H3;/q-2;-1;+3
• InChIKey: MBZKNOKLMZILKQ-UHFFFAOYSA-N
• XLogP: 12.00
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.18
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)?

The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+) (CID 171438583) is 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+).

What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)?

The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+) is Cc1c[c-]c(-c2cc(C)c(CCc3cccc(CCc4c[c-]c(-c5cc(C)c(C)cn5)cc4)c3)cn2)cc1.Cn1ccnc1-c1[c-]ccc2c1oc1ccccc12.[Ir+3].

What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)?

The InChIKey is MBZKNOKLMZILKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2.C16H11N2O.Ir/c1-25-8-15-32(16-9-25)36-21-27(3)34(24-38-36)19-14-31-7-5-6-30(22-31)11-10-29-12-17-33(18-13-29)35-20-26(2)28(4)23-37-35;1-18-10-9-17-16(18)13-7-4-6-12-11-5-2-3-8-14(11)19-15(12)13;/h5-9,12-13,15,17,20-24H,10-11,14,19H2,1-4H3;2-6,8-10H,1H3;/q-2;-1;+3.

What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+)?

2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+) has a molecular weight of 934.18 g/mol, XLogP of 12.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-dibenzofuran-3-id-4-yl)-1-methylimidazole;4,5-dimethyl-2-[4-[2-[3-[2-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]ethyl]phenyl]ethyl]benzene-6-id-1-yl]pyridine;iridium(3+) is sourced from PubChem (CID 171438583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).