bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

C121H190F2IO23+ — CID 157380855

IUPACbis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCCCOC(C)OCC12CC3CC(CC(COC(=O)C(C)(F)F)(C3)C1)C2.CCC1(OC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C27H44F2O6.C20H26I.C18H30O2.C16H22O6.C16H26O3.C14H26O2.C10H16O4/c1-6-24(3,4)22(30)33-10-8-7-9-32-19(2)34-17-26-12-20-11-21(13-26)15-27(14-20,16-26)18-35-23(31)25(5,28)29;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h19-21H,6-18H2,1-5H3;7-14H,1-6H3;12-15H,5-11H2,1-4H3;8-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;5-11H2,1-4H3;7H,4-6H2,1-3H3/q;+1;;;;;
InChIKeyBKWCVUXTGNVAAG-UHFFFAOYSA-N
MW2177.73 g/mol
LogP22.76
Rot. Bonds35

About bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate

bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (PubChem CID 157380855) has the molecular formula C121H190F2IO23+ and a molecular weight of 2177.73 g/mol. Its IUPAC name is bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
PubChem CID157380855
Molecular FormulaC121H190F2IO23+
Molecular Weight2177.73 g/mol
Exact Mass2176.27
IUPAC Namebis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCCCOC(C)OCC12CC3CC(CC(COC(=O)C(C)(F)F)(C3)C1)C2.CCC1(OC(=O)C(C)(C)CC)CCCCC1
InChIInChI=1S/C27H44F2O6.C20H26I.C18H30O2.C16H22O6.C16H26O3.C14H26O2.C10H16O4/c1-6-24(3,4)22(30)33-10-8-7-9-32-19(2)34-17-26-12-20-11-21(13-26)15-27(14-20,16-26)18-35-23(31)25(5,28)29;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h19-21H,6-18H2,1-5H3;7-14H,1-6H3;12-15H,5-11H2,1-4H3;8-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;5-11H2,1-4H3;7H,4-6H2,1-3H3/q;+1;;;;;
InChIKeyBKWCVUXTGNVAAG-UHFFFAOYSA-N
XLogP22.76
TPSA301.69 Ų
H-Bond Donors1
H-Bond Acceptors23
Rotatable Bonds35
Heavy Atoms147
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002177.73
LogP ≤ 522.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?
The IUPAC name of bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate (CID 157380855) is bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?
The canonical SMILES for bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OCC(=O)OC1C2CC3C(=O)OC1C3C2.CCC(C)(C)C(=O)OCCCCOC(C)OCC12CC3CC(CC(COC(=O)C(C)(F)F)(C3)C1)C2.CCC1(OC(=O)C(C)(C)CC)CCCCC1.
What is the InChIKey of bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?
The InChIKey is BKWCVUXTGNVAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44F2O6.C20H26I.C18H30O2.C16H22O6.C16H26O3.C14H26O2.C10H16O4/c1-6-24(3,4)22(30)33-10-8-7-9-32-19(2)34-17-26-12-20-11-21(13-26)15-27(14-20,16-26)18-35-23(31)25(5,28)29;1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-16(2,3)15(19)20-7-11(17)21-12-8-5-9-10(6-8)14(18)22-13(9)12;1-4-14(2,3)13(17)19-16-8-11-5-12(9-16)7-15(18,6-11)10-16;1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h19-21H,6-18H2,1-5H3;7-14H,1-6H3;12-15H,5-11H2,1-4H3;8-10,12-13H,4-7H2,1-3H3;11-12,18H,4-10H2,1-3H3;5-11H2,1-4H3;7H,4-6H2,1-3H3/q;+1;;;;;.
What are the key properties of bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate?
bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate has a molecular weight of 2177.73 g/mol, XLogP of 22.76, 35 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl)iodanium;4-[1-[[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl]methoxy]ethoxy]butyl 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 157380855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).