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

C112H89IrN8O2 — CID 59196722

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

3-butan-2-yl-9-[8-[3-[8-[3-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (PubChem CID 59196722) has the molecular formula C112H89IrN8O2 and a molecular weight of 1771.21 g/mol. Its IUPAC name is 3-butan-2-yl-9-[8-[3-[8-[3-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

Molecular Properties

• Compound Name: 3-butan-2-yl-9-[8-[3-[8-[3-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
• PubChem CID: 59196722
• Molecular Formula: C112H89IrN8O2
• Molecular Weight: 1771.21 g/mol
• Exact Mass: 1770.67
• IUPAC Name: 3-butan-2-yl-9-[8-[3-[8-[3-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)
• SMILES: CCC(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-c4cccc(-c5ccc6oc7ccc(-n8c9ccccc9c9cc(Cc%10cc(C)c(-n%11ccnc%11-c%11[c-]cccc%11)c(C)c%10)ccc98)cc7c6c5)c4)cc3c2c1.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/C76H55N4O2.2C18H17N2.Ir/c1-5-46(2)52-23-29-70-62(41-52)60-19-10-12-21-68(60)80(70)58-27-33-74-66(45-58)64-43-56(25-31-72(64)82-74)54-17-13-16-53(40-54)55-24-30-71-63(42-55)65-44-57(26-32-73(65)81-71)79-67-20-11-9-18-59(67)61-39-49(22-28-69(61)79)38-50-36-47(3)75(48(4)37-50)78-35-34-77-76(78)51-14-7-6-8-15-51;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h6-14,16-37,39-46H,5,38H2,1-4H3;2*4-7,9-12H,1-3H3;/q3*-1;+3
• InChIKey: TYGOHANSFGIKDD-UHFFFAOYSA-N
• XLogP: 28.91
• TPSA: 89.60 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1771.21
LogP ≤ 5	28.91
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 3-butan-2-yl-9-[8-[3-[8-[3-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The IUPAC name of 3-butan-2-yl-9-[8-[3-[8-[3-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) (CID 59196722) is 3-butan-2-yl-9-[8-[3-[8-[3-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole).

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

The canonical SMILES for 3-butan-2-yl-9-[8-[3-[8-[3-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is CCC(C)c1ccc2c(c1)c1ccccc1n2-c1ccc2oc3ccc(-c4cccc(-c5ccc6oc7ccc(-n8c9ccccc9c9cc(Cc%10cc(C)c(-n%11ccnc%11-c%11[c-]cccc%11)c(C)c%10)ccc98)cc7c6c5)c4)cc3c2c1.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 3-butan-2-yl-9-[8-[3-[8-[3-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole)?

The InChIKey is TYGOHANSFGIKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H55N4O2.2C18H17N2.Ir/c1-5-46(2)52-23-29-70-62(41-52)60-19-10-12-21-68(60)80(70)58-27-33-74-66(45-58)64-43-56(25-31-72(64)82-74)54-17-13-16-53(40-54)55-24-30-71-63(42-55)65-44-57(26-32-73(65)81-71)79-67-20-11-9-18-59(67)61-39-49(22-28-69(61)79)38-50-36-47(3)75(48(4)37-50)78-35-34-77-76(78)51-14-7-6-8-15-51;2*1-13-11-14(2)17(15(3)12-13)20-10-9-19-18(20)16-7-5-4-6-8-16;/h6-14,16-37,39-46H,5,38H2,1-4H3;2*4-7,9-12H,1-3H3;/q3*-1;+3.

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

3-butan-2-yl-9-[8-[3-[8-[3-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) has a molecular weight of 1771.21 g/mol, XLogP of 28.91, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yl-9-[8-[3-[8-[3-[[3,5-dimethyl-4-(2-phenylimidazol-1-yl)phenyl]methyl]carbazol-9-yl]dibenzofuran-2-yl]phenyl]dibenzofuran-2-yl]carbazole;iridium(3+);bis(2-phenyl-1-(2,4,6-trimethylphenyl)imidazole) is sourced from PubChem (CID 59196722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).