3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

C78H58IrN6S-2 — CID 58059115

About 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole

3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (PubChem CID 58059115) has the molecular formula C78H58IrN6S-2 and a molecular weight of 1303.65 g/mol. Its IUPAC name is 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.

Molecular Properties

• Compound Name: 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
• PubChem CID: 58059115
• Molecular Formula: C78H58IrN6S-2
• Molecular Weight: 1303.65 g/mol
• Exact Mass: 1303.41
• IUPAC Name: 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
• SMILES: Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(Cn2c3ccccc3c3cc(-c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc5c4sc4ccccc45)ccc32)cc(C)c1-n1ccnc1-c1[c-]cccc1.[Ir]
• InChI: InChI=1S/C60H41N4S.C18H17N2.Ir/c1-38-31-40(32-39(2)58(38)62-30-29-61-60(62)41-15-4-3-5-16-41)37-63-53-23-10-6-21-48(53)51-34-43(27-28-54(51)63)50-35-44(36-52-49-22-9-13-26-57(49)65-59(50)52)42-17-14-18-45(33-42)64-55-24-11-7-19-46(55)47-20-8-12-25-56(47)64;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h3-15,17-36H,37H2,1-2H3;4-7,9-12H,1-3H3;/q2*-1
• InChIKey: MIAPAXKFWFCULW-UHFFFAOYSA-N
• XLogP: 20.17
• TPSA: 45.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1303.65
LogP ≤ 5	20.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

The IUPAC name of 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole (CID 58059115) is 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole.

What is the SMILES notation for 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

The canonical SMILES for 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is Cc1cc(C)c(-n2ccnc2-c2[c-]cccc2)c(C)c1.Cc1cc(Cn2c3ccccc3c3cc(-c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)cc5c4sc4ccccc45)ccc32)cc(C)c1-n1ccnc1-c1[c-]cccc1.[Ir].

What is the InChIKey of 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

The InChIKey is MIAPAXKFWFCULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N4S.C18H17N2.Ir/c1-38-31-40(32-39(2)58(38)62-30-29-61-60(62)41-15-4-3-5-16-41)37-63-53-23-10-6-21-48(53)51-34-43(27-28-54(51)63)50-35-44(36-52-49-22-9-13-26-57(49)65-59(50)52)42-17-14-18-45(33-42)64-55-24-11-7-19-46(55)47-20-8-12-25-56(47)64;1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h3-15,17-36H,37H2,1-2H3;4-7,9-12H,1-3H3;/q2*-1;.

What are the key properties of 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole?

3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole has a molecular weight of 1303.65 g/mol, XLogP of 20.17, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(3-carbazol-9-ylphenyl)dibenzothiophen-4-yl]-9-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazole;iridium;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole is sourced from PubChem (CID 58059115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).