iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid

C53H44GeIrN2O4-2 — CID 166578916

About iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid

iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid (PubChem CID 166578916) has the molecular formula C53H44GeIrN2O4-2 and a molecular weight of 1037.77 g/mol. Its IUPAC name is iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid.

Molecular Properties

• Compound Name: iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid
• PubChem CID: 166578916
• Molecular Formula: C53H44GeIrN2O4-2
• Molecular Weight: 1037.77 g/mol
• Exact Mass: 1039.22
• IUPAC Name: iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid
• SMILES: CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccc(-c4cccc(-c5ccccc5)c4)cc23)c1.C[Ge](C)(C)c1ccc(-c2[c-]cc(C(=O)OO)c(-c3ccccc3)c2)nc1.[Ir]
• InChI: InChI=1S/C32H24NO.C21H20GeNO3.Ir/c1-21(2)23-16-17-33-30(20-23)28-13-7-12-27-29-19-26(14-15-31(29)34-32(27)28)25-11-6-10-24(18-25)22-8-4-3-5-9-22;1-22(2,3)17-10-12-20(23-14-17)16-9-11-18(21(24)26-25)19(13-16)15-7-5-4-6-8-15;/h3-12,14-21H,1-2H3;4-8,10-14,25H,1-3H3;/q2*-1
• InChIKey: KZCOQDIBLPKILH-UHFFFAOYSA-N
• XLogP: 13.29
• TPSA: 85.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.77
LogP ≤ 5	13.29
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 iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid?

The IUPAC name of iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid (CID 166578916) is iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid.

What is the SMILES notation for iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid?

The canonical SMILES for iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid is CC(C)c1ccnc(-c2[c-]ccc3c2oc2ccc(-c4cccc(-c5ccccc5)c4)cc23)c1.C[Ge](C)(C)c1ccc(-c2[c-]cc(C(=O)OO)c(-c3ccccc3)c2)nc1.[Ir].

What is the InChIKey of iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid?

The InChIKey is KZCOQDIBLPKILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24NO.C21H20GeNO3.Ir/c1-21(2)23-16-17-33-30(20-23)28-13-7-12-27-29-19-26(14-15-31(29)34-32(27)28)25-11-6-10-24(18-25)22-8-4-3-5-9-22;1-22(2,3)17-10-12-20(23-14-17)16-9-11-18(21(24)26-25)19(13-16)15-7-5-4-6-8-15;/h3-12,14-21H,1-2H3;4-8,10-14,25H,1-3H3;/q2*-1;.

What are the key properties of iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid?

iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid has a molecular weight of 1037.77 g/mol, XLogP of 13.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;2-[8-(3-phenylphenyl)-3H-dibenzofuran-3-id-4-yl]-4-propan-2-ylpyridine;2-phenyl-4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carboperoxoic acid is sourced from PubChem (CID 166578916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).