(4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium

C37H42I3O4+ — CID 169283583

About (4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium

(4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium (PubChem CID 169283583) has the molecular formula C37H42I3O4+ and a molecular weight of 931.45 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium.

Molecular Properties

• Compound Name: (4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium
• PubChem CID: 169283583
• Molecular Formula: C37H42I3O4+
• Molecular Weight: 931.45 g/mol
• Exact Mass: 931.02
• IUPAC Name: (4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium
• SMILES: Cc1cc(OCc2cc(I)c(OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)c(I)c2)ccc1[I+]c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C37H42I3O4/c1-22-12-30(10-11-33(22)40-29-8-6-26(7-9-29)36(2,3)4)42-20-25-18-31(38)35(32(39)19-25)43-21-34(41)44-37(5)27-14-23-13-24(16-27)17-28(37)15-23/h6-12,18-19,23-24,27-28H,13-17,20-21H2,1-5H3/q+1
• InChIKey: PGFMGGHJCIAUQY-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.45
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium?

The IUPAC name of (4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium (CID 169283583) is (4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium.

What is the SMILES notation for (4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium?

The canonical SMILES for (4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium is Cc1cc(OCc2cc(I)c(OCC(=O)OC3(C)C4CC5CC(C4)CC3C5)c(I)c2)ccc1[I+]c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium?

The InChIKey is PGFMGGHJCIAUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42I3O4/c1-22-12-30(10-11-33(22)40-29-8-6-26(7-9-29)36(2,3)4)42-20-25-18-31(38)35(32(39)19-25)43-21-34(41)44-37(5)27-14-23-13-24(16-27)17-28(37)15-23/h6-12,18-19,23-24,27-28H,13-17,20-21H2,1-5H3/q+1.

What are the key properties of (4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium?

(4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium has a molecular weight of 931.45 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4-tert-butylphenyl)-[4-[[3,5-diiodo-4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]phenyl]methoxy]-2-methylphenyl]iodanium is sourced from PubChem (CID 169283583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).