4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium

C63H53FIrN4O3-2 — CID 164825890

About 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium

4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium (PubChem CID 164825890) has the molecular formula C63H53FIrN4O3-2 and a molecular weight of 1125.36 g/mol. Its IUPAC name is 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium.

Molecular Properties

• Compound Name: 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium
• PubChem CID: 164825890
• Molecular Formula: C63H53FIrN4O3-2
• Molecular Weight: 1125.36 g/mol
• Exact Mass: 1125.37
• IUPAC Name: 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium
• SMILES: CC(C)(C)c1ccc(-c2[c-]cc(C(=O)O)cc2F)nc1.Cc1nc2ccccc2c2nc(-c3[c-]ccc4c3oc3cc(-c5cccc(-c6ccccc6)c5)ccc34)n(-c3c(C(C)C)cccc3C(C)C)c12.[Ir]
• InChI: InChI=1S/C47H38N3O.C16H15FNO2.Ir/c1-28(2)35-19-12-20-36(29(3)4)45(35)50-44-30(5)48-41-23-10-9-18-39(41)43(44)49-47(50)40-22-13-21-38-37-25-24-34(27-42(37)51-46(38)40)33-17-11-16-32(26-33)31-14-7-6-8-15-31;1-16(2,3)11-5-7-14(18-9-11)12-6-4-10(15(19)20)8-13(12)17;/h6-21,23-29H,1-5H3;4-5,7-9H,1-3H3,(H,19,20);/q2*-1
• InChIKey: AKBABOXGQVAEIB-UHFFFAOYSA-N
• XLogP: 16.51
• TPSA: 94.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.36
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium?

The IUPAC name of 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium (CID 164825890) is 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium.

What is the SMILES notation for 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium?

The canonical SMILES for 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium is CC(C)(C)c1ccc(-c2[c-]cc(C(=O)O)cc2F)nc1.Cc1nc2ccccc2c2nc(-c3[c-]ccc4c3oc3cc(-c5cccc(-c6ccccc6)c5)ccc34)n(-c3c(C(C)C)cccc3C(C)C)c12.[Ir].

What is the InChIKey of 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium?

The InChIKey is AKBABOXGQVAEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38N3O.C16H15FNO2.Ir/c1-28(2)35-19-12-20-36(29(3)4)45(35)50-44-30(5)48-41-23-10-9-18-39(41)43(44)49-47(50)40-22-13-21-38-37-25-24-34(27-42(37)51-46(38)40)33-17-11-16-32(26-33)31-14-7-6-8-15-31;1-16(2,3)11-5-7-14(18-9-11)12-6-4-10(15(19)20)8-13(12)17;/h6-21,23-29H,1-5H3;4-5,7-9H,1-3H3,(H,19,20);/q2*-1;.

What are the key properties of 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium?

4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium has a molecular weight of 1125.36 g/mol, XLogP of 16.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-tert-butyl-2-pyridinyl)-3-fluorobenzene-5-ide-1-carboxylic acid;3-[2,6-di(propan-2-yl)phenyl]-4-methyl-2-[7-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]imidazo[4,5-c]quinoline;iridium is sourced from PubChem (CID 164825890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).