2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)

C116H99IrN8O2 — CID 159593461

About 2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)

2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (PubChem CID 159593461) has the molecular formula C116H99IrN8O2 and a molecular weight of 1829.34 g/mol. Its IUPAC name is 2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

Molecular Properties

• Compound Name: 2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
• PubChem CID: 159593461
• Molecular Formula: C116H99IrN8O2
• Molecular Weight: 1829.34 g/mol
• Exact Mass: 1828.75
• IUPAC Name: 2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
• SMILES: CCC(C)c1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.CCC(C)c1cc(-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)cc(-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir+3]
• InChI: InChI=1S/C58H40N2O2.C22H25N2.2C18H17N2.Ir/c1-3-35(2)38-28-39(36-20-24-55-47(31-36)49-33-41(22-26-57(49)61-55)59-51-16-8-4-12-43(51)44-13-5-9-17-52(44)59)30-40(29-38)37-21-25-56-48(32-37)50-34-42(23-27-58(50)62-56)60-53-18-10-6-14-45(53)46-15-7-11-19-54(46)60;1-6-16(3)19-7-9-20(10-8-19)22-23-11-12-24(22)21-17(4)13-15(2)14-18(21)5;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h4-35H,3H2,1-2H3;7-9,11-14,16H,6H2,1-5H3;2*4-7,9-12H,1-3H3;/q;3*-1;+3
• InChIKey: PRKLRTVHXVPKME-UHFFFAOYSA-N
• XLogP: 30.83
• TPSA: 89.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1829.34
LogP ≤ 5	30.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The IUPAC name of 2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (CID 159593461) is 2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

What is the SMILES notation for 2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The canonical SMILES for 2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is CCC(C)c1c[c-]c(-c2nccn2-c2c(C)cc(C)cc2C)cc1.CCC(C)c1cc(-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)cc(-c2ccc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4c3c2)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.[Ir+3].

What is the InChIKey of 2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The InChIKey is PRKLRTVHXVPKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2O2.C22H25N2.2C18H17N2.Ir/c1-3-35(2)38-28-39(36-20-24-55-47(31-36)49-33-41(22-26-57(49)61-55)59-51-16-8-4-12-43(51)44-13-5-9-17-52(44)59)30-40(29-38)37-21-25-56-48(32-37)50-34-42(23-27-58(50)62-56)60-53-18-10-6-14-45(53)46-15-7-11-19-54(46)60;1-6-16(3)19-7-9-20(10-8-19)22-23-11-12-24(22)21-17(4)13-15(2)14-18(21)5;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h4-35H,3H2,1-2H3;7-9,11-14,16H,6H2,1-5H3;2*4-7,9-12H,1-3H3;/q;3*-1;+3.

What are the key properties of 2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) has a molecular weight of 1829.34 g/mol, XLogP of 30.83, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-butan-2-ylbenzene-6-id-1-yl)-1-(2,4,6-trimethylphenyl)imidazole;9-[8-[3-butan-2-yl-5-(8-carbazol-9-yldibenzofuran-2-yl)phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is sourced from PubChem (CID 159593461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).