tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C226H278F14I7O38+7 — CID 157364797

IUPACtris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(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)OCCOC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCCOC(=O)C1C2CC3OC(=O)C1C3C2.CC(F)(F)COC(=O)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)COC(=O)CCOC(=O)C1C2CC3C(OC(=O)C31)C2O.Cc1ccc([I+]c2ccc(C)cc2)cc1.Cc1ccc([I+]c2ccc(C)cc2)cc1.Cc1ccc([I+]c2ccc(C)cc2)cc1.Cc1ccc([I+]c2ccc(C)cc2)cc1
InChIInChI=1S/3C20H26I.C17H24F2O5.3C16H22F2O5.C16H20F2O5.C15H18F2O7.C14H16F2O6.4C14H14I/c3*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-15(18,19)10-24-13(20)2-3-23-14(21)16-5-11-4-12(6-16)8-17(22,7-11)9-16;3*1-14(17,18)12(19)22-2-3-23-13(20)15-5-10-4-11(6-15)8-16(21,7-10)9-15;1-15(17,18)13(20)22-2-3-23-14(21)16-6-9-4-10(7-16)12(19)11(5-9)8-16;1-15(16,17)5-23-8(18)2-3-22-13(20)9-6-4-7-10(9)14(21)24-12(7)11(6)19;1-14(15,16)13(19)21-3-2-20-11(17)9-6-4-7-8(5-6)22-12(18)10(7)9;4*1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3*7-14H,1-6H3;11-12,22H,2-10H2,1H3;3*10-11,21H,2-9H2,1H3;9-11H,2-8H2,1H3;6-7,9-12,19H,2-5H2,1H3;6-10H,2-5H2,1H3;4*3-10H,1-2H3/q3*+1;;;;;;;;4*+1
InChIKeyBJBBSZOXPFSRKB-UHFFFAOYSA-N
MW4756.97 g/mol
LogP20.92
Rot. Bonds51

About tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 157364797) has the molecular formula C226H278F14I7O38+7 and a molecular weight of 4756.97 g/mol. Its IUPAC name is tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Nametris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID157364797
Molecular FormulaC226H278F14I7O38+7
Molecular Weight4756.97 g/mol
Exact Mass4754.29
IUPAC Nametris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(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)OCCOC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCCOC(=O)C1C2CC3OC(=O)C1C3C2.CC(F)(F)COC(=O)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)COC(=O)CCOC(=O)C1C2CC3C(OC(=O)C31)C2O.Cc1ccc([I+]c2ccc(C)cc2)cc1.Cc1ccc([I+]c2ccc(C)cc2)cc1.Cc1ccc([I+]c2ccc(C)cc2)cc1.Cc1ccc([I+]c2ccc(C)cc2)cc1
InChIInChI=1S/3C20H26I.C17H24F2O5.3C16H22F2O5.C16H20F2O5.C15H18F2O7.C14H16F2O6.4C14H14I/c3*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-15(18,19)10-24-13(20)2-3-23-14(21)16-5-11-4-12(6-16)8-17(22,7-11)9-16;3*1-14(17,18)12(19)22-2-3-23-13(20)15-5-10-4-11(6-15)8-16(21,7-10)9-15;1-15(17,18)13(20)22-2-3-23-14(21)16-6-9-4-10(7-16)12(19)11(5-9)8-16;1-15(16,17)5-23-8(18)2-3-22-13(20)9-6-4-7-10(9)14(21)24-12(7)11(6)19;1-14(15,16)13(19)21-3-2-20-11(17)9-6-4-7-8(5-6)22-12(18)10(7)9;4*1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3*7-14H,1-6H3;11-12,22H,2-10H2,1H3;3*10-11,21H,2-9H2,1H3;9-11H,2-8H2,1H3;6-7,9-12,19H,2-5H2,1H3;6-10H,2-5H2,1H3;4*3-10H,1-2H3/q3*+1;;;;;;;;4*+1
InChIKeyBJBBSZOXPFSRKB-UHFFFAOYSA-N
XLogP20.92
TPSA539.02 Ų
H-Bond Donors5
H-Bond Acceptors38
Rotatable Bonds51
Heavy Atoms285
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004756.97
LogP ≤ 520.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1038

Analyze tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 157364797) is tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate 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)OCCOC(=O)C12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCCOC(=O)C1C2CC3OC(=O)C1C3C2.CC(F)(F)COC(=O)CCOC(=O)C12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)COC(=O)CCOC(=O)C1C2CC3C(OC(=O)C31)C2O.Cc1ccc([I+]c2ccc(C)cc2)cc1.Cc1ccc([I+]c2ccc(C)cc2)cc1.Cc1ccc([I+]c2ccc(C)cc2)cc1.Cc1ccc([I+]c2ccc(C)cc2)cc1.
What is the InChIKey of tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is BJBBSZOXPFSRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H26I.C17H24F2O5.3C16H22F2O5.C16H20F2O5.C15H18F2O7.C14H16F2O6.4C14H14I/c3*1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;1-15(18,19)10-24-13(20)2-3-23-14(21)16-5-11-4-12(6-16)8-17(22,7-11)9-16;3*1-14(17,18)12(19)22-2-3-23-13(20)15-5-10-4-11(6-15)8-16(21,7-10)9-15;1-15(17,18)13(20)22-2-3-23-14(21)16-6-9-4-10(7-16)12(19)11(5-9)8-16;1-15(16,17)5-23-8(18)2-3-22-13(20)9-6-4-7-10(9)14(21)24-12(7)11(6)19;1-14(15,16)13(19)21-3-2-20-11(17)9-6-4-7-8(5-6)22-12(18)10(7)9;4*1-11-3-7-13(8-4-11)15-14-9-5-12(2)6-10-14/h3*7-14H,1-6H3;11-12,22H,2-10H2,1H3;3*10-11,21H,2-9H2,1H3;9-11H,2-8H2,1H3;6-7,9-12,19H,2-5H2,1H3;6-10H,2-5H2,1H3;4*3-10H,1-2H3/q3*+1;;;;;;;;4*+1.
What are the key properties of tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 4756.97 g/mol, XLogP of 20.92, 51 rotatable bonds, 5 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for tris(bis(4-tert-butylphenyl)iodanium);tetrakis(bis(4-methylphenyl)iodanium);tris(2-(2,2-difluoropropanoyloxy)ethyl 3-hydroxyadamantane-1-carboxylate);2-(2,2-difluoropropanoyloxy)ethyl 4-oxoadamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 3-hydroxyadamantane-1-carboxylate;[3-(2,2-difluoropropoxy)-3-oxopropyl] 2-hydroxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 157364797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).