[4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium

C26H30IO3+ — CID 89022185

IUPAC[4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium
SMILESCC(C)(OC(=O)Oc1ccc([I+]c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H30IO3/c1-25(2,26-15-18-12-19(16-26)14-20(13-18)17-26)30-24(28)29-23-10-8-22(9-11-23)27-21-6-4-3-5-7-21/h3-11,18-20H,12-17H2,1-2H3/q+1
InChIKeyUPSLKMOYIBXQQZ-UHFFFAOYSA-N
MW517.43 g/mol
LogP3.33
Rot. Bonds5

About [4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium

[4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium (PubChem CID 89022185) has the molecular formula C26H30IO3+ and a molecular weight of 517.43 g/mol. Its IUPAC name is [4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium.

Molecular Properties

Compound Name[4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium
PubChem CID89022185
Molecular FormulaC26H30IO3+
Molecular Weight517.43 g/mol
Exact Mass517.12
IUPAC Name[4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium
SMILESCC(C)(OC(=O)Oc1ccc([I+]c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C26H30IO3/c1-25(2,26-15-18-12-19(16-26)14-20(13-18)17-26)30-24(28)29-23-10-8-22(9-11-23)27-21-6-4-3-5-7-21/h3-11,18-20H,12-17H2,1-2H3/q+1
InChIKeyUPSLKMOYIBXQQZ-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium?
The IUPAC name of [4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium (CID 89022185) is [4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium.
What is the SMILES notation for [4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium?
The canonical SMILES for [4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium is CC(C)(OC(=O)Oc1ccc([I+]c2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium?
The InChIKey is UPSLKMOYIBXQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30IO3/c1-25(2,26-15-18-12-19(16-26)14-20(13-18)17-26)30-24(28)29-23-10-8-22(9-11-23)27-21-6-4-3-5-7-21/h3-11,18-20H,12-17H2,1-2H3/q+1.
What are the key properties of [4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium?
[4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium has a molecular weight of 517.43 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-adamantyl)propan-2-yloxycarbonyloxy]phenyl]-phenyliodanium is sourced from PubChem (CID 89022185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).