[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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Related Compounds

4-(1-Adamantyl)phenyl acetate
CID 269932
Diphenyl propane-2,2-diyldibenzene-4,1-diyl biscarbonate
CID 9956277
2,2,14,14-Tetramethyl-7,9,19,21-tetraoxapentacyclo[20.2.2.23,6.210,13.215,18]dotriaconta-1(24),3(32),4,6(31),10(30),11,13(29),15,17,22,25,27-dodecaene-8,20-dione
CID 10864115
Poly[oxycarbonyloxy-1,4-phenylene(1-methylethylidene)-1,4-phenylene], I+/--[4-(1,1-dimethylethyl)phenyl]-I-[[[4-(1,1-dimethylethyl)phenoxy]carbonyl]oxy]-
CID 66697978
Poly[oxycarbonyloxy-1,4-phenylene(1-methylethylidene)-1,4-phenylene], I+/--[4-(1-methyl-1-phenylethyl)phenyl]-I-[[[4-(1-methyl-1-phenylethyl)phenoxy]carbonyl]oxy]-
CID 143295299
(4-Cyclohexyl-1-propylcyclohexyl) (4-fluorophenyl) carbonate
CID 23171371
2-(Biphenyl-4-yl)propan-2-yl phenyl carbonate
CID 14039202
1-(4-Methoxyphenyl)-2-[2-(4-methoxyphenyl)ethylidene]adamantane
CID 72962310
4-(1-Adamantyl)-2-iodoanisole
CID 129880199
[3-[2-Adamantylidene(methoxy)methyl]phenyl] prop-2-enyl carbonate
CID 154710843
1-Adamantyloxy-(2-iodophenoxy)methanethione
CID 162406584
Bis(p-cumylphenyl) carbonate
CID 12329321

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).