bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium)

C184H194F10O19S5 — CID 158119012

IUPACbis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H23S.2C20H22F2O4.3C18H15S.2C17H24F2O4.C12H16F2O3/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*21-20(22,17(23)24)16(15-4-2-1-3-5-15)26-18(25)19-9-12-6-13(10-19)8-14(7-12)11-19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6/h2*4-17H,1-3H3;2*1-5,12-14,16H,6-11H2,(H,23,24);3*1-15H;2*9-13H,3-8H2,1-2H3,(H,20,21);6-9,17H,1-5H2,(H,15,16)/q2*+1;;;3*+1;;;/p-5
InChIKeyFRJKGHMWLKVYMI-UHFFFAOYSA-I
MW3059.87 g/mol
LogP37.12
Rot. Bonds37

About bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium)

bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium) (PubChem CID 158119012) has the molecular formula C184H194F10O19S5 and a molecular weight of 3059.87 g/mol. Its IUPAC name is bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium).

Molecular Properties

Compound Namebis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium)
PubChem CID158119012
Molecular FormulaC184H194F10O19S5
Molecular Weight3059.87 g/mol
Exact Mass3057.27
IUPAC Namebis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium)
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C22H23S.2C20H22F2O4.3C18H15S.2C17H24F2O4.C12H16F2O3/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*21-20(22,17(23)24)16(15-4-2-1-3-5-15)26-18(25)19-9-12-6-13(10-19)8-14(7-12)11-19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6/h2*4-17H,1-3H3;2*1-5,12-14,16H,6-11H2,(H,23,24);3*1-15H;2*9-13H,3-8H2,1-2H3,(H,20,21);6-9,17H,1-5H2,(H,15,16)/q2*+1;;;3*+1;;;/p-5
InChIKeyFRJKGHMWLKVYMI-UHFFFAOYSA-I
XLogP37.12
TPSA326.08 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds37
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003059.87
LogP ≤ 537.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium) with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium)?
The IUPAC name of bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium) (CID 158119012) is bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium).
What is the SMILES notation for bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium)?
The canonical SMILES for bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium) is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].CC(C)C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(F)(F)C(=O)[O-].O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(OC(c1ccccc1)C(F)(F)C(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C([O-])C(F)(F)C1(O)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium)?
The InChIKey is FRJKGHMWLKVYMI-UHFFFAOYSA-I. The full InChI is InChI=1S/2C22H23S.2C20H22F2O4.3C18H15S.2C17H24F2O4.C12H16F2O3/c2*1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;2*21-20(22,17(23)24)16(15-4-2-1-3-5-15)26-18(25)19-9-12-6-13(10-19)8-14(7-12)11-19;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-9(2)13(17(18,19)14(20)21)23-15(22)16-6-10-3-11(7-16)5-12(4-10)8-16;13-12(14,10(15)16)11(17)8-2-6-1-7(4-8)5-9(11)3-6/h2*4-17H,1-3H3;2*1-5,12-14,16H,6-11H2,(H,23,24);3*1-15H;2*9-13H,3-8H2,1-2H3,(H,20,21);6-9,17H,1-5H2,(H,15,16)/q2*+1;;;3*+1;;;/p-5.
What are the key properties of bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium)?
bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium) has a molecular weight of 3059.87 g/mol, XLogP of 37.12, 37 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate);bis(3-(adamantane-1-carbonyloxy)-2,2-difluoro-3-phenylpropanoate);bis((4-tert-butylphenyl)-diphenylsulfanium);2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;tris(triphenylsulfanium) is sourced from PubChem (CID 158119012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).