tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate

C101H128F6I3N6O9+3 — CID 161298196

About tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate

tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate (PubChem CID 161298196) has the molecular formula C101H128F6I3N6O9+3 and a molecular weight of 2064.87 g/mol. Its IUPAC name is tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate
• PubChem CID: 161298196
• Molecular Formula: C101H128F6I3N6O9+3
• Molecular Weight: 2064.87 g/mol
• Exact Mass: 2063.68
• IUPAC Name: tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate
• SMILES: CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)n1ccnc1.O=C(n1ccnc1)n1ccnc1.O=C1C2CC3CC1CC(CO)(C3)C2
• InChI: InChI=1S/3C20H26I.C14H18F2O3.C11H16O2.C7H6N4O.C6H6F2N2O.C3H4F2O2/c3*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;12-6-11-3-7-1-8(4-11)10(13)9(2-7)5-11;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7/h3*7-14H,1-6H3;8-10H,2-7H2,1H3;7-9,12H,1-6H2;1-6H;2-4H,1H3;1H3,(H,6,7)/q3*+1
• InChIKey: VHGGOFZDKXHRGB-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 205.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.87
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate?

The IUPAC name of tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate (CID 161298196) is tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate.

What is the SMILES notation for tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate?

The canonical SMILES for tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)n1ccnc1.O=C(n1ccnc1)n1ccnc1.O=C1C2CC3CC1CC(CO)(C3)C2.

What is the InChIKey of tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate?

The InChIKey is VHGGOFZDKXHRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H26I.C14H18F2O3.C11H16O2.C7H6N4O.C6H6F2N2O.C3H4F2O2/c3*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-13(15,16)12(18)19-7-14-4-8-2-9(5-14)11(17)10(3-8)6-14;12-6-11-3-7-1-8(4-11)10(13)9(2-7)5-11;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7/h3*7-14H,1-6H3;8-10H,2-7H2,1H3;7-9,12H,1-6H2;1-6H;2-4H,1H3;1H3,(H,6,7)/q3*+1;;;;;.

What are the key properties of tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate?

tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate has a molecular weight of 2064.87 g/mol, XLogP of 13.69, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tris(bis(4-tert-butylphenyl)iodanium);2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;5-(hydroxymethyl)adamantan-2-one;(4-oxo-1-adamantyl)methyl 2,2-difluoropropanoate is sourced from PubChem (CID 161298196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).