4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid

C29H25NO4 — CID 166578902

About 4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid

4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid (PubChem CID 166578902) has the molecular formula C29H25NO4 and a molecular weight of 453.53 g/mol. Its IUPAC name is 4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid.

Molecular Properties

• Compound Name: 4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid
• PubChem CID: 166578902
• Molecular Formula: C29H25NO4
• Molecular Weight: 453.53 g/mol
• Exact Mass: 453.19
• IUPAC Name: 4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid
• SMILES: [2H]C([2H])(c1ccnc(-c2cccc3c2oc2ccc(-c4ccc(C(=O)OO)cc4)cc23)c1)C(C)(C)C
• InChI: InChI=1S/C29H25NO4/c1-29(2,3)17-18-13-14-30-25(15-18)23-6-4-5-22-24-16-21(11-12-26(24)33-27(22)23)19-7-9-20(10-8-19)28(31)34-32/h4-16,32H,17H2,1-3H3/i17D2
• InChIKey: BLLCUVHZPAQWJN-FBCWWBABSA-N
• XLogP: 7.53
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.53
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid?

The IUPAC name of 4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid (CID 166578902) is 4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid.

What is the SMILES notation for 4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid?

The canonical SMILES for 4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid is [2H]C([2H])(c1ccnc(-c2cccc3c2oc2ccc(-c4ccc(C(=O)OO)cc4)cc23)c1)C(C)(C)C.

What is the InChIKey of 4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid?

The InChIKey is BLLCUVHZPAQWJN-FBCWWBABSA-N. The full InChI is InChI=1S/C29H25NO4/c1-29(2,3)17-18-13-14-30-25(15-18)23-6-4-5-22-24-16-21(11-12-26(24)33-27(22)23)19-7-9-20(10-8-19)28(31)34-32/h4-16,32H,17H2,1-3H3/i17D2.

What are the key properties of 4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid?

4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid has a molecular weight of 453.53 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]dibenzofuran-2-yl]benzenecarboperoxoic acid is sourced from PubChem (CID 166578902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).