6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium

C67H51IrN5O2-2 — CID 59358718

About 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium

6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium (PubChem CID 59358718) has the molecular formula C67H51IrN5O2-2 and a molecular weight of 1150.39 g/mol. Its IUPAC name is 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium.

Molecular Properties

• Compound Name: 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium
• PubChem CID: 59358718
• Molecular Formula: C67H51IrN5O2-2
• Molecular Weight: 1150.39 g/mol
• Exact Mass: 1150.37
• IUPAC Name: 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium
• SMILES: CCC(C)COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.[Ir].[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12
• InChI: InChI=1S/C45H26N3O.C22H25N2O.Ir/c1-4-13-40-34(11-1)38-26-30(31-18-21-45-39(27-31)36-12-3-6-15-44(36)49-45)17-20-41(38)47(40)32-9-7-8-28(24-32)29-16-19-35-37(25-29)33-10-2-5-14-42(33)48-43(35)22-23-46-48;1-5-16(2)15-25-21-13-11-19(12-14-21)22-17(3)23-24(18(22)4)20-9-7-6-8-10-20;/h1-13,15-27H;6-9,11-14,16H,5,15H2,1-4H3;/q2*-1
• InChIKey: IKGGOWKVRAGSKQ-UHFFFAOYSA-N
• XLogP: 17.15
• TPSA: 62.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.39
LogP ≤ 5	17.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium?

The IUPAC name of 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium (CID 59358718) is 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium.

What is the SMILES notation for 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium?

The canonical SMILES for 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium is CCC(C)COc1ccc(-c2c(C)nn(-c3[c-]cccc3)c2C)cc1.[Ir].[c-]1cccc2c3cc(-c4cccc(-n5c6ccccc6c6cc(-c7ccc8oc9ccccc9c8c7)ccc65)c4)ccc3c3ccnn3c12.

What is the InChIKey of 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium?

The InChIKey is IKGGOWKVRAGSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N3O.C22H25N2O.Ir/c1-4-13-40-34(11-1)38-26-30(31-18-21-45-39(27-31)36-12-3-6-15-44(36)49-45)17-20-41(38)47(40)32-9-7-8-28(24-32)29-16-19-35-37(25-29)33-10-2-5-14-42(33)48-43(35)22-23-46-48;1-5-16(2)15-25-21-13-11-19(12-14-21)22-17(3)23-24(18(22)4)20-9-7-6-8-10-20;/h1-13,15-27H;6-9,11-14,16H,5,15H2,1-4H3;/q2*-1;.

What are the key properties of 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium?

6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium has a molecular weight of 1150.39 g/mol, XLogP of 17.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(3-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-11H-pyrazolo[1,5-f]phenanthridin-11-ide;3,5-dimethyl-4-[4-(2-methylbutoxy)phenyl]-1-phenylpyrazole;iridium is sourced from PubChem (CID 59358718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).