2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)

C89H79IrN8O2 — CID 58947547

About 2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)

2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (PubChem CID 58947547) has the molecular formula C89H79IrN8O2 and a molecular weight of 1484.88 g/mol. Its IUPAC name is 2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

Molecular Properties

• Compound Name: 2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
• PubChem CID: 58947547
• Molecular Formula: C89H79IrN8O2
• Molecular Weight: 1484.88 g/mol
• Exact Mass: 1484.60
• IUPAC Name: 2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
• SMILES: CCC(O)(CC(C)(O)c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1)c1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)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/C53H45N4O2.2C18H17N2.Ir/c1-5-53(59,39-29-35(2)50(36(3)30-39)55-28-27-54-51(55)37-17-7-6-8-18-37)34-52(4,58)38-31-40(56-46-23-13-9-19-42(46)43-20-10-14-24-47(43)56)33-41(32-38)57-48-25-15-11-21-44(48)45-22-12-16-26-49(45)57;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h6-17,19-33,58-59H,5,34H2,1-4H3;2*4-7,9-12H,1-3H3;/q3*-1;+3
• InChIKey: DYDQOXLZUJRPSC-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1484.88
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	2
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-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The IUPAC name of 2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (CID 58947547) is 2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

What is the SMILES notation for 2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The canonical SMILES for 2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is CCC(O)(CC(C)(O)c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1)c1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)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-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The InChIKey is DYDQOXLZUJRPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N4O2.2C18H17N2.Ir/c1-5-53(59,39-29-35(2)50(36(3)30-39)55-28-27-54-51(55)37-17-7-6-8-18-37)34-52(4,58)38-31-40(56-46-23-13-9-19-42(46)43-20-10-14-24-47(43)56)33-41(32-38)57-48-25-15-11-21-44(48)45-22-12-16-26-49(45)57;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h6-17,19-33,58-59H,5,34H2,1-4H3;2*4-7,9-12H,1-3H3;/q3*-1;+3.

What are the key properties of 2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) has a molecular weight of 1484.88 g/mol, XLogP of 20.57, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-di(carbazol-9-yl)phenyl]-4-[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]hexane-2,4-diol;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is sourced from PubChem (CID 58947547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).