bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride

C101H119ClF4I2N2O16+2 — CID 163776152

About bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride

bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride (PubChem CID 163776152) has the molecular formula C101H119ClF4I2N2O16+2 and a molecular weight of 1982.31 g/mol. Its IUPAC name is bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride.

Molecular Properties

• Compound Name: bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
• PubChem CID: 163776152
• Molecular Formula: C101H119ClF4I2N2O16+2
• Molecular Weight: 1982.31 g/mol
• Exact Mass: 1980.63
• IUPAC Name: bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride
• SMILES: CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CN(C)c1cc[nH+]cc1.Cc1cc(Oc2ccc(O)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1.Cc1cc(Oc2ccc(O)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1.[Cl-]
• InChI: InChI=1S/2C24H30F2O6.2C23H23IO2.C7H10N2.ClH/c2*1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;2*1-16-15-21(26-20-11-9-19(25)10-12-20)13-14-22(16)24-18-7-5-17(6-8-18)23(2,3)4;1-9(2)7-3-5-8-6-4-7;/h2*10-19H,3-9H2,1-2H3;2*5-15H,1-4H3;3-6H,1-2H3;1H/p+2
• InChIKey: LEJLKCIHQDVRFC-UHFFFAOYSA-P
• XLogP: 10.43
• TPSA: 234.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 19
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1982.31
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride?

The IUPAC name of bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride (CID 163776152) is bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride.

What is the SMILES notation for bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride?

The canonical SMILES for bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.CN(C)c1cc[nH+]cc1.Cc1cc(Oc2ccc(O)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1.Cc1cc(Oc2ccc(O)cc2)ccc1[I+]c1ccc(C(C)(C)C)cc1.[Cl-].

What is the InChIKey of bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride?

The InChIKey is LEJLKCIHQDVRFC-UHFFFAOYSA-P. The full InChI is InChI=1S/2C24H30F2O6.2C23H23IO2.C7H10N2.ClH/c2*1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;2*1-16-15-21(26-20-11-9-19(25)10-12-20)13-14-22(16)24-18-7-5-17(6-8-18)23(2,3)4;1-9(2)7-3-5-8-6-4-7;/h2*10-19H,3-9H2,1-2H3;2*5-15H,1-4H3;3-6H,1-2H3;1H/p+2.

What are the key properties of bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride?

bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride has a molecular weight of 1982.31 g/mol, XLogP of 10.43, 19 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis((4-tert-butylphenyl)-[4-(4-hydroxyphenoxy)-2-methylphenyl]iodanium);N,N-dimethylpyridin-1-ium-4-amine;bis((2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate);chloride is sourced from PubChem (CID 163776152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).