(4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium

C36H36IO5+ — CID 163544449

About (4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium

(4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium (PubChem CID 163544449) has the molecular formula C36H36IO5+ and a molecular weight of 675.58 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium
• PubChem CID: 163544449
• Molecular Formula: C36H36IO5+
• Molecular Weight: 675.58 g/mol
• Exact Mass: 675.16
• IUPAC Name: (4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium
• SMILES: C=C(C)C(=O)Oc1ccc(C(=O)Oc2cc(C)c(Oc3ccc([I+]c4ccc(C(C)(C)C)cc4)c(C)c3)cc2C)cc1
• InChI: InChI=1S/C36H36IO5/c1-22(2)34(38)41-29-15-9-26(10-16-29)35(39)42-33-21-24(4)32(20-25(33)5)40-30-17-18-31(23(3)19-30)37-28-13-11-27(12-14-28)36(6,7)8/h9-21H,1H2,2-8H3/q+1
• InChIKey: FDUYWKTVJYHDIX-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.58
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium?

The IUPAC name of (4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium (CID 163544449) is (4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium.

What is the SMILES notation for (4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium?

The canonical SMILES for (4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium is C=C(C)C(=O)Oc1ccc(C(=O)Oc2cc(C)c(Oc3ccc([I+]c4ccc(C(C)(C)C)cc4)c(C)c3)cc2C)cc1.

What is the InChIKey of (4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium?

The InChIKey is FDUYWKTVJYHDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36IO5/c1-22(2)34(38)41-29-15-9-26(10-16-29)35(39)42-33-21-24(4)32(20-25(33)5)40-30-17-18-31(23(3)19-30)37-28-13-11-27(12-14-28)36(6,7)8/h9-21H,1H2,2-8H3/q+1.

What are the key properties of (4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium?

(4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium has a molecular weight of 675.58 g/mol, XLogP of 5.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)benzoyl]oxyphenoxy]-2-methylphenyl]iodanium is sourced from PubChem (CID 163544449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).