1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole)

C165H175Ir3N18O-15 — CID 160704789

About 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole)

1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole) (PubChem CID 160704789) has the molecular formula C165H175Ir3N18O-15 and a molecular weight of 3002.99 g/mol. Its IUPAC name is 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole).

Molecular Properties

• Compound Name: 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole)
• PubChem CID: 160704789
• Molecular Formula: C165H175Ir3N18O-15
• Molecular Weight: 3002.99 g/mol
• Exact Mass: 3003.32
• IUPAC Name: 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole)
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1cc(CCCCCCc2c[c-]c(N3C=CN(CCCCN4C=CN(c5[c-]cccc5)[CH-]4)[CH-]3)cc2)nc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1cc(CCCCCCc2c[c-]c(N3C=CN(CCCCN4C=CN(c5[c-]cccc5)[CH-]4)[CH-]3)cc2)nc1-c1[c-]cccc1.CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1cc(CCCCCCc2c[c-]c(N3C=CN(CCCCN4C=CN(c5[c-]cccc5)[CH-]4)[CH-]3)cc2)nc1-c1[c-]cccc1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/C55H57N6O.2C55H59N6.3Ir/c1-41(2)49-37-50-48-25-15-16-26-51(48)62-54(50)52(42(3)4)53(49)61-38-45(56-55(61)44-20-10-7-11-21-44)22-12-6-5-9-19-43-27-29-47(30-28-43)60-36-34-58(40-60)32-18-17-31-57-33-35-59(39-57)46-23-13-8-14-24-46;2*1-43(2)52-38-48(46-21-11-7-12-22-46)39-53(44(3)4)54(52)61-40-49(56-55(61)47-23-13-8-14-24-47)25-15-6-5-10-20-45-28-30-51(31-29-45)60-37-35-58(42-60)33-19-18-32-57-34-36-59(41-57)50-26-16-9-17-27-50;;;/h7-8,10-11,13-16,20,23,25-29,33-42H,5-6,9,12,17-19,22,31-32H2,1-4H3;2*7-9,11-14,16-17,21-23,26,28-30,34-44H,5-6,10,15,18-20,25,32-33H2,1-4H3;;;/q3*-5
• InChIKey: KYWRDIBGGPTRRN-UHFFFAOYSA-N
• XLogP: 39.54
• TPSA: 105.48 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 56
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3002.99
LogP ≤ 5	39.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

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-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole)?

The IUPAC name of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole) (CID 160704789) is 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole).

What is the SMILES notation for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole)?

The canonical SMILES for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole) is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1cc(CCCCCCc2c[c-]c(N3C=CN(CCCCN4C=CN(c5[c-]cccc5)[CH-]4)[CH-]3)cc2)nc1-c1[c-]cccc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1cc(CCCCCCc2c[c-]c(N3C=CN(CCCCN4C=CN(c5[c-]cccc5)[CH-]4)[CH-]3)cc2)nc1-c1[c-]cccc1.CC(C)c1cc2c(oc3ccccc32)c(C(C)C)c1-n1cc(CCCCCCc2c[c-]c(N3C=CN(CCCCN4C=CN(c5[c-]cccc5)[CH-]4)[CH-]3)cc2)nc1-c1[c-]cccc1.[Ir].[Ir].[Ir].

What is the InChIKey of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole)?

The InChIKey is KYWRDIBGGPTRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H57N6O.2C55H59N6.3Ir/c1-41(2)49-37-50-48-25-15-16-26-51(48)62-54(50)52(42(3)4)53(49)61-38-45(56-55(61)44-20-10-7-11-21-44)22-12-6-5-9-19-43-27-29-47(30-28-43)60-36-34-58(40-60)32-18-17-31-57-33-35-59(39-57)46-23-13-8-14-24-46;2*1-43(2)52-38-48(46-21-11-7-12-22-46)39-53(44(3)4)54(52)61-40-49(56-55(61)47-23-13-8-14-24-47)25-15-6-5-10-20-45-28-30-51(31-29-45)60-37-35-58(42-60)33-19-18-32-57-34-36-59(41-57)50-26-16-9-17-27-50;;;/h7-8,10-11,13-16,20,23,25-29,33-42H,5-6,9,12,17-19,22,31-32H2,1-4H3;2*7-9,11-14,16-17,21-23,26,28-30,34-44H,5-6,10,15,18-20,25,32-33H2,1-4H3;;;/q3*-5;;;.

What are the key properties of 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole)?

1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole) has a molecular weight of 3002.99 g/mol, XLogP of 39.54, 56 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-di(propan-2-yl)dibenzofuran-3-yl]-2-phenyl-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole;tris(iridium);bis(2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-[6-[4-[3-[4-(3-phenyl-2H-imidazol-2-id-1-yl)butyl]-2H-imidazol-2-id-1-yl]benzene-5-id-1-yl]hexyl]imidazole) is sourced from PubChem (CID 160704789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).