4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid

C48H42GeIrN2O4-2 — CID 166576032

About 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid

4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid (PubChem CID 166576032) has the molecular formula C48H42GeIrN2O4-2 and a molecular weight of 976.71 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid
• PubChem CID: 166576032
• Molecular Formula: C48H42GeIrN2O4-2
• Molecular Weight: 976.71 g/mol
• Exact Mass: 978.21
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid
• SMILES: Cc1cc(-c2[c-]cc(C(=O)OO)c(-c3ccccc3)c2)ncc1[Ge](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2cccc(-c4ccccc4)c23)c1.[Ir]
• InChI: InChI=1S/C26H20NO.C22H22GeNO3.Ir/c1-17(2)19-14-15-27-23(16-19)21-11-6-12-22-25-20(18-8-4-3-5-9-18)10-7-13-24(25)28-26(21)22;1-15-12-21(24-14-20(15)23(2,3)4)17-10-11-18(22(25)27-26)19(13-17)16-8-6-5-7-9-16;/h3-10,12-17H,1-2H3;5-9,11-14,26H,1-4H3;/q2*-1;/i17D
• InChIKey: MWLXYDYJVCSBOJ-SMYCVDIJSA-N
• XLogP: 11.94
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.71
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid (CID 166576032) is 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid is Cc1cc(-c2[c-]cc(C(=O)OO)c(-c3ccccc3)c2)ncc1[Ge](C)(C)C.[2H]C(C)(C)c1ccnc(-c2[c-]ccc3c2oc2cccc(-c4ccccc4)c23)c1.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid?

The InChIKey is MWLXYDYJVCSBOJ-SMYCVDIJSA-N. The full InChI is InChI=1S/C26H20NO.C22H22GeNO3.Ir/c1-17(2)19-14-15-27-23(16-19)21-11-6-12-22-25-20(18-8-4-3-5-9-18)10-7-13-24(25)28-26(21)22;1-15-12-21(24-14-20(15)23(2,3)4)17-10-11-18(22(25)27-26)19(13-17)16-8-6-5-7-9-16;/h3-10,12-17H,1-2H3;5-9,11-14,26H,1-4H3;/q2*-1;/i17D;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid?

4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid has a molecular weight of 976.71 g/mol, XLogP of 11.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-(4-methyl-5-trimethylgermyl-2-pyridinyl)-2-phenylbenzene-5-ide-1-carboperoxoic acid is sourced from PubChem (CID 166576032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).